### Refine

#### Year of publication

#### Document Type

- Doctoral Thesis (95)
- Preprint (9)
- Habilitation (3)
- Article (1)

#### Language

- English (108) (remove)

#### Keywords

- finite element method (8)
- Finite-Elemente-Methode (7)
- Kontinuumsmechanik (5)
- Nichtlineare Finite-Elemente-Methode (4)
- computational mechanics (4)
- continuum mechanics (4)
- Flüssig-Flüssig-Extraktion (3)
- NURBS (3)
- Biomechanik (2)
- CORBA (2)

#### Faculty / Organisational entity

- Fachbereich Maschinenbau und Verfahrenstechnik (108) (remove)

On the Effect of Nanofillers on the Environmental Stress Cracking Resistance of Glassy Polymers
(2019)

It is well known that reinforcing polymers with small amounts of nano-sized fillers is one of the most effective methods for simultaneously improving their mechanical and thermal properties. However, only a small number of studies have focused on environ-mental stress cracking (ESC), which is a major issue for premature failures of plastic products in service. Therefore, the contribution of this work focused on the influence of nano-SiO2 particles on the morphological, optical, mechanical, thermal, as well as envi-ronmental stress cracking properties of amorphous-based nanocomposites.
Polycarbonate (PC), polystyrene (PS) and poly(methyl methacrylate) (PMMA) nanocom-posites containing different amounts and sizes of nano-SiO2 particles were prepared using a twin-screw extruder followed by injection molding. Adding a small amount of nano-SiO2 caused a reduction in optical properties but improved the tensile, toughness, and thermal properties of the polymer nanocomposites. The significant enhancement in mechanical and thermal properties was attributed to the adequate level of dispersion and interfacial interaction of the SiO2 nanoparticles in the polymer matrix. This situation possibly increased the efficiency of stress transfer across the nanocomposite compo-nents. Moreover, the data revealed a clear dependency on the filler size. The polymer nanocomposites filled with smaller nanofillers exhibited an outstanding enhancement in both mechanical properties and transparency compared with nanocomposites filled with larger particles. The best compromise of strength, toughness, and thermal proper-ties was achieved in PC-based nanocomposites. Therefore, special attention to the influ-ence of nanofiller on the ESC resistance was given to PC.
The ESC resistance of the materials was investigated under static loading with and without the presence of stress-cracking agents. Interestingly, the incorporation of nano-SiO2 greatly enhanced the ESC resistance of PC in all investigated fluids. This result was particularly evident with the smaller quantities and sizes of nano-SiO2. The enhancement in ESC resistance was more effective in mild agents and air, where the quality of the deformation process was vastly altered with the presence of nano-SiO2. This finding confirmed that the new structural arrangements on the molecular scale in-duced by nanoparticles dominate over the ESC agent absorption effect and result in greatly improving the ESC resistance of the materials. This effect was more pronounced with increasing molecular weight of PC due to an increase in craze stability and fibril density. The most important and new finding is that the ESC behavior of polymer-based nanocomposites/ stress-cracking agent combinations can be scaled using the Hansen solubility parameter. Thus allowed us to predict the risk of ESC as a function of the filler content for different stress-cracking agents without performing extensive tests. For a comparison of different amorphous polymer-based nanocomposites at a given nano-SiO2 particle content, the ESC resistance of materials improved in the following order: PMMA/SiO2 < PS/SiO2 < low molecular weight PC/SiO2 < high molecular weight PC/SiO2. In most cases, nanocomposites with 1 vol.% of nano-SiO2 particles exhibited the largest improvement in ESC resistance.
However, the remarkable improvement in the ESC resistance—particularly in PC-based nanocomposites—created some challenges related to material characterization because testing times (failure time) significantly increased. Accordingly, the superposition ap-proach has been applied to construct a master curve of crack propagation model from the available short-term tests at different temperatures. Good agreement of the master curves with the experimental data revealed that the superposition approach is a suitable comparative method for predicting slow crack growth behavior, particularly for long-duration cracking tests as in mild agents. This methodology made it possible to mini-mize testing time.
Additionally, modeling and simulations using the finite element method revealed that multi-field modeling could provide reasonable predictions for diffusion processes and their impact on fracture behavior in different stress cracking agents. This finding sug-gests that the implemented model may be a useful tool for quick screening and mitigat-ing the risk of ESC failures in plastic products.

In der vorliegenden Arbeit wird das Verhalten von thermoplastischen
Verbundwerkstoffen mittels experimentellen und numerischen Untersuchungen
betrachtet. Das Ziel dieser Untersuchungen ist die Identifikation und Quantifikation
des Versagensverhaltens und der Energieabsorptionsmechanismen von geschichteten,
quasi-isotropen thermoplastischen Faser-Kunststoff-Verbunden und die Umsetzung
der gewonnenen Einsichten in Eigenschaften und Verhalten eines Materialmodells zur
Vorhersage des Crash-Verhaltens dieser Werkstoffe in transienten Analysen.
Vertreter der untersuchten Klassen sind un- und mittel-vertreckte Rundgestricke und
glasfaserverstärkte Thermoplaste (GMT). Die Untersuchungen an rundgestrickten
glasfaser-(GF)-verstärktem Polyethylentherephthalat (PET) waren Teil eines
Forschungsprojektes zur Charakterisierung sowohl der Verarbeitbarkeit als auch des
mechanischen Verhaltens. Experimente an GMT und Schnittfaser-GMT wurden
ebenfalls zum Vergleich mit dem Gestrick durchgeführt und dienen als Bestätigung
des beobachteten Verhaltens des Gestrickes.
Besonderer Aufmerksamkeit wird der Einfluß der Probengeometrie auf die Resultate
gewidmet, weil die Crash-Charakteristiken wesentlich von der Geometrie des
getesteten Probekörpers abhängen. Hierzu wurde ein Rundhutprofil zur Untersuchung
dieses Einflußes definiert. Diese spezielle Geometrie hat insbesondere Vorteile
hinsichtlich Energieabsorptionsvermögen sowie Herstellbarkeit von thermoplastischen
Verbundwerkstoffen (TPCs). Es wurden Impakt- und Perforationsversuche zur
Untersuchung der Schädigungsausbreitung und zur Charakterisierung der Zähigkeit
der untersuchten Materialien durchgeführt.
Geschichtete TPCs versagen hauptsächlich in einem Laminat-Biegemodus mit
kombiniertem intra- und interlaminaren Schub (transversaler Schub zwischen Lagen und teilweise mit transversalen Schubbrüchen in einzelnen Lagen). Durch eine
Kopplung der aktuellen Versagensmodi und Crash-Kennwerten wie der mittleren
Crash-Spannung, konnten Indikationen über die Relation zwischen Materialparameter
und absoluter Energieabsorption gewonnen werden.
Numerische Untersuchungen wurden mit einem expliziten Finiten Elemente-
Programm zur Simulation von dreidimensionalen, großen Verformungen durchgeführt.
Das Modell besteht bezüglich des Querschnittaufbaus aus einer mesoskopischen
Darstellung, die zwischen Matrix-zwischenlagen und mesoskopischen Verbundwerkstofflagen unterscheidet. Die Modellgeometrie stellt einen vereinfachten
Längsquerschnitt durch den Probekörper dar. Dabei wurden Einflüsse der Reibung
zwischen Impaktor und Material sowie zwischen einzelnen Lagen berücksichtigt.
Auch die lokal herrschende Dehnrate, Energie und Spannungs-Dehnungsverteilung
über die mesoskopischen Phasen konnten beobachtet werden. Dieses Modell zeigt
deutlich die verschiedenen Effekte, die durch den heterogenen Charakter des Laminats
entstehen, und gibt auch Hinweise für einige Erklärungen dieser Effekte.
Basierend auf den Resultaten der obengenannten Untersuchungen wurde ein
phänomenologisches Modell mit a-priori Information des inherenten
Materialverhaltens vorgeschlagen. Daher, daß das Crashverhalten vom heterogenen
Charakter des Werkstoffes dominiert wird, werden im Modell die Phasen separat
betrachtet. Eine einfache Methode zur Bestimmung der mesoskopischen Eigenschaften
wird diskutiert.
Zur Beschreibung des Verhaltens vom thermoplastischen Matrixsystem während
„Crushing“ würde ein dehnraten- und temperaturabhängiges Plastizitätsgesetz
ausreichen. Für die Beschreibung des Verhaltens der Verbundwerkstoffschichten wird
eine gekoppelte Plastizitäts- und Schädigungsformulierung vorgeschlagen. Ein solches
Modell kann sowohl den plastischen Anteil des Matrixsystems als auch das
„Softening“ - verursacht durch Faser-Matrix-Grenzflächenversagen und Faserbrüche -
beschreiben. Das vorgeschlagene Modell unterscheidet zwischen Belastungsfällen für
axiales „Crushing“ und Versagen ohne „Crushing“. Diese Unterteilung ermöglicht
eine explizite Modellierung des Werkstoffes unter Berücksichtigung des spezifischen
Materialzustandes und der Geometrie für den außerordentlichen Belastungsfall, der
zum progressiven Versagen führt.

In the last decade, injection molding of long-fiber reinforced thermoplastics
(LFT) has been established as a low-cost, high volume technique for manufacturing
parts with complex shape without any post-treatment [1–3]. Applications
are mainly found in the automotive industry with a volume annually
growing by 10% to 15% [4].
While first applications were based on polyamide (PA6 and PA6.6), the market
share of glass fiber reinforced polypropylene (PP) is growing due to cost savings
and ease of processing. With the use of polypropylene, different processing
techniques such as gas-assisted injection molding [5] or injection compression
molding [6] have emerged in addition to injection molding [7, 8].
In order to overcome or justify higher materials costs when compared to short
fiber reinforced thermoplastics, the manufacturing techniques for LFT pellets
with fiber length greater than 10mm have evolved starting from pultrusion by
improving impregnation and throughput [9] or by direct addition of fiber strands
in the mold [10–12].
The benefit of long glass fiber reinforcement either in PP or PA is mainly due
to the enhanced resistance to fiber pull-out resulting in an increase in impact
properties and strength [13–19], even at low temperature levels [20]. Creep
and fatigue resistance are also substantially improved [21, 22].
The performance of fiber reinforced thermoplastics manufactured by injection
molding strongly depends on the flow-induced microstructure which is
driven by materials composition, processing conditions and part geometry.
The anisotropic microstructure is characterized by fiber fraction and dispersion,
fiber length and fiber orientation.
Facing the complexity of this processing technique, simulation becomes a precious
tool already in the concept phase for parts manufactured by injection
molding. Process simulation supports decisions with respect to choice of concepts
and materials. The part design is determined in terms of mold filling
including location of gates, vents and weld lines. Tool design requires the
determination of melt feeding, logistics and mold heating. Subsequently, performance
including prediction of shrinkage and warpage as well as structural
analysis is evaluated [23].
While simulation based on two-dimensional representation of three-dimensional
part geometry has been extensively used during the last two decades, the
complexity of the parts as well as the trend towards solid modelling in CAD
and CAE demands the step towards three-dimensional process simulation. The scope of this work is the prediction of flow-induced microstructure during
injection molding of long glass fiber reinforced polypropylene using threedimensional
process simulation. Modelling of the injection molding process in
three dimensions is supported experimentally by rheological characterization
in both shear and extensional flow and by two- and three-dimensional evaluation
of microstructure.
In chapter 2 the fundamentals of rheometry and rheology are presented with
respect to long fiber reinforced thermoplastics. The influence of parameters
on microstructure is described and approaches for modelling the state of microstructure
and its dynamics are discussed.
Chapter 3 introduces a rheometric technique allowing for rheological characterization
of polymer melts at processing conditions as encountered during
manufacturing. Using this rheometer, both shear and extensional viscosity of
long glass fiber reinforced polypropylene are measured with respect to composition
of materials, processing conditions and geometry of the cavity.
Chapter 4 contains the evaluation of microstructure of long glass fiber reinforced
polypropylene in terms of two-dimensional fiber orientation and its dependence
on materials parameters and processing condition. For the evaluation
of three-dimensional microstructure, a technique based on x-ray tomography
is introduced.
In chapter 5, modelling of microstructural dynamics is addressed. One-way
coupling of interactions between fluid and fibers is described macroscopically.
The flow behavior of fibers in the vicinity of cavity walls is evaluated experimentally.
From these observations, a model for treatment of fiber-wall interaction
with respect to numerical simulation is proposed.
Chapter 6 presents the application of three-dimensional simulation of the injection
molding process. Mold filling simulation is performed using a commercial
code while prediction of 3D fiber orientation is based on a proprietary module.
The rheological and thermal properties derived in chapter 3 are tested by
simulation of the experiments and comparison of predicted pressure and temperature
profile versus recorded results. The performance of fiber orientation
prediction is verified using analytical solutions of test examples from literature.
The capability of three-dimensional simulation is demonstrated based on the
simulation of mold filling and prediction of fiber orientation for an automotive
part.

Solid particle erosion is usually undesirable, as it leads to development of cracks and
holes, material removal and other degradation mechanisms that as final
consequence reduce the durability of the structure imposed to erosion. The main aim
of this study was to characterise the erosion behaviour of polymers and polymer
composites, to understand the nature and the mechanisms of the material removal
and to suggest modifications and protective strategies for the effective reduction of
the material removal due to erosion.
In polymers, the effects of morphology, mechanical-, thermomechanical, and fracture
mechanical- properties were discussed. It was established that there is no general
rule for high resistance to erosive wear. Because of the different erosive wear
mechanisms that can take place, wear resistance can be achieved by more than one
type of materials. Difficulties with materials optimisation for wear reduction arise from
the fact that a material can show different behaviour depending on the impact angle
and the experimental conditions. Effects of polymer modification through mixing or
blending with elastomers and inclusion of nanoparticles were also discussed.
Toughness modification of epoxy resin with hygrothermally decomposed polyesterurethane
can be favourable for the erosion resistance. This type of modification
changes also the crosslinking characteristics of the modified EP and it was
established the crosslink density along with fracture energy are decisive parameters
for the erosion response. Melt blending of thermoplastic polymers with functionalised
rubbers on the other hand, can also have a positive influence whereas inclusion of
nanoparticles deteriorate the erosion resistance at low oblique impact angles (30°).
The effects of fibre length, orientation, fibre/matrix adhesion, stacking sequence,
number, position and existence of interleaves were studied in polymer composites.
Linear and inverse rules of mixture were applied in order to predict the erosion rate of
a composite system as a function of the erosion rate of its constituents and their
relative content. Best results were generally delivered with the inverse rule of mixture
approach.
A semi-empirical model, proposed to describe the property degradation and damage
growth characteristics and to predict residual properties after single impact, was
applied for the case of solid particle erosion. Theoretical predictions and experimental
results were in very good agreement.
Strahlerosionsverschleiß (Erosion) entsteht beim Auftreffen von festen Partikel
auf Oberflächen und zeichnet sich üblicherweise durch einen Materialabtrag aus, der
neben der Partikelgeschwindigkeit und dem Auftreffwinkel stark vom jeweiligen
Werkstoff abhängt. In den letzten Jahren ist die Anwendung von Polymeren und
Verbundwerkstoffen anstelle der traditionellen Materialien stark angestiegen.
Polymere und Polymer-Verbundwerkstoffe weisen eine relativ hohe Erosionsrate
(ER) auf, was die potenzielle Anwendung dieser Werkstoffe unter erosiven
Umgebungsbedingungen erheblich einschränkt.
Untersuchungen des Erosionsverhaltens anhand ausgewählter Polymere und
Polymer-Verbundwerkstoffe haben gezeigt, dass diese Systeme unterschiedlichen
Verschleißmechnismen folgen, die sehr komplex sind und nicht nur von einer
Werkstoffeigenschaft beeinflusst werden. Anhand der ER kann das
Erosionsverhalten grob in zwei Kategorien eingeteilt werden: sprödes und duktiles
Erosionsverhalten. Das spröde Erosionsverhalten zeigt eine maximale ER bei 90°,
während das Maximum bei dem duktilen Verhalten bei 30° liegt. Ob ein Material das
eine oder das andere Erosionsverhalten aufweist, ist nicht nur von seinen
Eigenschaften, sondern auch von den jeweiligen Prüfparametern abhängig.
Das Ziel dieser Forschungsarbeit war, das grundsätzliche Verhalten von
Polymeren und Verbundwerkstoffen unter dem Einfluss von Erosion zu
charakterisieren, die verschiedenen Verschleißmechanismen zu erkennen und die
maßgeblichen Materialeigenschaften und Kennwerte zu erfassen, um Anwendungen
dieser Werkstoffe unter Erosionsbedingungen zu ermöglichen bzw. zu verbessern.
An einer exemplarischen Auswahl von Polymeren, Elastomeren, modifizierten Polymeren und Faserverbundwerkstoffen wurden die wesentlichen Einflussfaktoren
für die Erosion experimentell bestimmt.
Thermoplastische Polymere und thermoplastische- und vernetzte- Elastomere
Die Versuche, den Erosionswiderstand ausgewählter Polymere (Polyethylene
und Polyurethane) mit verschiedenen Materialeigenschaften zu korrelieren, haben
gezeigt, dass es weder eine klare Abhängigkeit von einzelnen Kenngrößen noch von
Eigenschaftskombinationen gibt. Möglicherweise führt die Bestimmung der
Materialeigenschaften unter den gleichen experimentellen Bedingungen wie bei den Erosionsversuchen zu einer besseren Korrelation zwischen ER und
Materialkenngröße.
Modifiziertes Epoxidharz
Am Beispiel eines modifizierten Epoxidharzes (EP) mit verschiedener
Vernetzungsdichte wurde eine Korrelation zwischen Erosionswiderstand und
Bruchenergie bzw. Erosionswiderstand und Vernetzungsdichte gefunden. Die
Modifizierung erfolgte mit verschiedenen Anteilen von einem hygrothermisch
abgebauten Polyurethan (HD-PUR). Der Zusammenhang zwischen ER und
Vernetzungsparametern steht im Einklang mit der Theorie der Kautschukelastizität.
Modifizierungseffizienz in Duromeren, Thermoplasten und Elastomeren
Des weiteren wurde der Einfluss von Modifizierungen von Polymeren und
Elastomeren untersucht. Mit dem obenerwähnten System (d.h. EP/HD-PUR) läßt sich
auch der Einfluss der Zähigkeitsmodifizierung des Epoxidharzes (EP) auf das
Erosionsverhalten untersuchen. Es wurde gezeigt, dass für HD-PUR Anteile von
mehr als 20 Gew.% diese Modifizierung einen positiven Einfluss auf die
Erosionsbeständigkeit hat. Durch Variation der HD-PUR-Anteile können für dieses
EP Materialeigenschaften, die zwischen den Eigenschaften eines üblichen
Duroplasten und eines weniger elastischen Gummis liegen, erzeugt werden.
Deswegen stellt der modifizierte EP-Harz ein sehr gutes Modellmaterial dar, um den
Einfluss der experimentellen Bedingungen zu studieren, und zu untersuchen, ob
verschiedene Erodenten zu gleichen Erosionsmechanismen führen. Der Übergang
vom duroplastischen zum zähen Verhalten wurde anhand von vier Erodenten
untersucht. Aus den Versuchen ergab sich, dass ein solcher Übergang auftritt, wenn
sehr feine, kantige Partikel (Korund) als Erodenten dienen. Die Partikelgröße und -form ist von entscheidender Bedeutung für die jeweiligen Verschleißmechanismen.
Die Effizienz neuartiger thermoplastischer Elastomere mit einer cokontinuierlichen
Phasenstruktur, bestehend aus thermoplastischem Polyester und
Gummi (funktionalisierter NBR und EPDM Kautschuk), wurde in Bezug auf die
Erosionsbeständigkeit untersucht. Große Anteile von funktionalisiertem Gummi (mehr
als 20 Gew.%) sind vorteilhaft für den Erosionswiderstand. Weiterhin wurde
untersucht, ob sich die herausragende Erosionsbeständigkeit von Polyurethan (PUR)
durch Zugabe von Nanosilikaten eventuell noch steigern läßt. Das Ergebnis war,
dass die Nanopartikel sich vor allem bei einem kleinen Verschleißwinkel (30°) negativ
auswirken. Die schwache Adhäsion zwischen Matrix und Partikeln erleichtert den
Beginn und das Wachsen von Rissen. Dies führt zu einem schnelleren
Materialabtrag von der Materialoberfläche.
Faserverbundwerkstoffe
Ferner wurden Faserverbundwerkstoffe (FVW) mit thermoplastischer und
duromerer Matrix auf ihr Verhalten bei Erosivverschleiß untersucht. Es war von
großem Interesse, den Einfluss von Faserlänge und -orientierung zu untersuchen.
Kurzfaserverstärkte Systeme haben einen besseren Erosionswiderstand als die
unidirektionalen (UD) Systeme. Die Rolle der Faserorientierung kann man nur in
Verbindung mit anderen Parametern, wie Matrixzähigkeit, Faseranteil oder Faser-
Matrix Haftung, berücksichtigen. Am Beispiel von GF/PP Verbunden weisen die
parallel zur Verstreckungsrichtung gestrahlten Systeme den geringsten Widerstand
auf. Andererseits findet bei einem GF/EP System die maximale ER in senkrechter
Richtung statt. Eine Verbesserung der Grenzflächenscherfestigkeit beeinflusst die
Erosionsverschleißrate nachhaltig. Wenn die Haftung der Grenzfläche ausreichend
ist, spielt die Erosionsrichtung eine unbedeutende Rolle für die ER. Weiterhin wurde
gezeigt, dass die Präsenz von zähen Zwischenschichten zu einer deutlichen
Verbesserung des Erosionswiderstands von CF/EP- Verbunden führt.
Eine weitere Aufgabenstellung war es, die Rolle des Faservolumenanteils zu
bestimmen. „Lineare, inverse und modifizierte Mischungsregeln“ wurden
angewendet, und es wurde festgestellt, dass die inversen Mischungsregeln besser
die ER in Abhängigkeit des Faservolumenanteils beschreiben können.
Im Anwendungsbereich von Faserverbundwerkstoffen ist nicht nur die Kenntnis
der ER, sondern auch die Kenntnis der Resteigenschaften erforderlich. Ein
halbempirisches Modell für die Vorhersage des Schlagenergieschwellwertes (Uo) für den Beginn der Festigkeitsabnahme und der Restzugfestigkeit nach einer
Schlagbelastung wurde bei der Untersuchung des Erosionsverschleißes
angewendet. Experimentelle Ergebnisse und theoretische Vorhersagen stimmten
nicht nur für duromere CF/EP-Verbundwerkstoffe, sondern auch für
Verbundwerkstoffe mit einer thermoplastischen Matrix (GF/PP) sehr gut überein.

The fact that long fibre reinforced thermoplastic composites (LFT) have higher tensile
strength, modulus and even toughness, compared to short fibre reinforced
thermoplastics with the same fibre loading has been well documented in literature.
These are the underlying factors that have made LFT materials one of the most
rapidly growing sectors of plastics industry. New developments in manufacturing of
LFT composites have led to improvements in mechanical properties and price
reduction, which has made these materials an attractive choice as a replacement for
metals in automobile parts and other similar applications. However, there are still
several open scientific questions concerning the material selection leading to the
optimal property combinations. The present work is an attempt to clarify some of
these questions. The target was to develop tools that can be used to modify, or to
“tailor”, the properties of LFT composite materials, according to the requirements of
automobile and other applications.
The present study consisted of three separate case studies, focusing on the current
scientific issues on LFT material systems. The first part of this work was focused on
LGF reinforced thermoplastic styrenic resins. The target was to find suitable maleic
acid anhydride (MAH) based coupling agents in order to improve the fibre-matrix
interfacial strength, and, in this way, to develop an LGF concentrate suitable for
thermoplastic styrenic resins. It was shown that the mechanical properties of LGF
reinforced “styrenics” were considerably improved when a small amount of MAH
functionalised polymer was added to the matrix. This could be explained by the better fibre-matrix adhesion, revealed by scanning electron microscopy of fracture surfaces.
A novel LGF concentrate concept showed that one particular base material can be
used to produce parts with different mechanical and thermal properties by diluting the
fibre content with different types of thermoplastic styrenic resins. Therefore, this
concept allows a flexible production of parts, and it can be used in the manufacturing
of interior parts for automobile components.The second material system dealt with so called hybrid composites, consisting of
long glass fibre reinforced polypropylene (LGF-PP) and mineral fillers like calcium
carbonate and talcum. The aim was to get more information about the fracture
behaviour of such hybrid composites under tensile and impact loading, and to
observe the influence of the fillers on properties. It was found that, in general, the
addition of fillers in LGF-PP, increased stiffness but the strength and fracture
toughness were decreased. However, calcium carbonate and talcum fillers resulted
in different mechanical properties, when added to LGF-PP: better mechanical
properties were achieved by using talcum, compared to calcium carbonate. This
phenomenon could be explained by the different nucleation effect of these fillers,
which resulted in a different crystalline morphology of polypropylene, and by the
particle orientation during the processing when talc was used. Furthermore, the
acoustic emission study revealed that the fracture mode of LGF-PP changed when
calcium carbonate was added. The characteristic acoustic signals revealed that the
addition of filler led to the fibre debonding at an earlier stage of fracture sequence
when compared to unfilled LGF-PP.
In the third material system, the target was to develop a novel long glass fibre
reinforced composite material based on the blend of polyamide with thermoset
resins. In this study a blend of polyamide-66 (PA66) and phenol formaldehyde resin
(PFR) was used. The chemical structure of the PA66-PFR resin was analysed by
using small molecular weight analogues corresponding to PA66 and PFR
components, as well as by carrying out experiments using the macromolecular
system. Theoretical calculations and experiments showed that there exists a strong
hydrogen bonding between the carboxylic groups of PA66 and the hydroxylic groups
of PFR, exceeding even the strength of amide-water hydrogen bonds. This was
shown to lead to the miscible blends, when PFR was not crosslinked. It was also
found that the morphology of such thermoplastic-thermoset blends can be controlled
by altering ratio of blend components (PA66, PFR and crosslinking agent). In the
next phase, PA66-PFR blends were reinforced by long glass fibres. The studies
showed that the water absorption of the blend samples was considerably decreased,
which was also reflected in higher mechanical properties at equilibrium state.
Wie man aus zahlreichen Untersuchungen und Anwendungsbeispielen entnehmen
kann, besitzen langfaserverstärkte Thermoplaste (LFT) eine bessere Zugfestigkeit,
Biege- und Schlagzähigkeit im Vergleich zu kurzfaserverstärkten Thermoplasten. Die
Vorteile in den mechanischen Eigenschaften haben die LFT zu einem
schnellwachsenden Bereich in der Kunststoffindustrie gemacht. Neue Entwicklungen
in Bereich der Herstellung von LFT haben für zusätzliche Verbesserungen der
mechanischen Eigenschaften sowie eine Preisreduzierung der Materialien in den
vergangenen Jahren gesorgt, was die LFT zu einer attraktiven Wahl u.a. als Ersatz
von Metallen in Automobilteilen macht. Es stellen sich allerdings immer noch einige
offene wissenschaftliche Fragen in Bezug auf z.B. die Materialbeschaffenheit, um
optimale Eigenschaftskombinationen zu erreichen. Die vorliegende Arbeit versucht,
einige dieser Fragen zu beantworten. Ziel war es, Vorgehensweisen zu entwickeln,
mit denen man die Eigenschaften von LFT gezielt beeinflussen und so den
Anforderungen von Automobilen oder anderen Anwendungen anpassen oder
„maßschneidern“ kann.
Die vorliegende Arbeit besteht aus drei Teilen, welche sich auf unterschiedliche
Materialsysteme, angepasst an den aktuellen Bedarf und das Interesse der Industrie,
konzentrieren.
Der erste Teil der Arbeit richtet sich auf die Eigenschaftsoptimierung von
langglasfaserverstärkten (LGF) thermoplastischen Styrolcopolymeren und von
Blends aus diesen Materialien. Es wurden passende, auf Maleinsäureanhydride
(MAH) basierende Kopplungsmittel gefunden, um die Faser-Matrix-Haftung zu
optimieren. Weiterhin wurde ein LGF Konzentrat entwickelt, welches mit
verschiedenen thermoplastischen Styrolcopolymeren kompatibel ist und somit als
„Verstärkungsadditiv“ eingesetzt werden kann.Das Konzept für ein neues LGF-Konzentrat auf Basis des kompatiblen
Materialsystems konzentriert sich insbesondere darauf, dass ein Basismaterial für
die Herstellung von Bauteilen bereit gestellt werden kann, mit dessen Hilfe gezielt
verschiedene mechanische und thermomechanischen Eigenschaften durch das
Zumischen von verschiedenen Styrolcopoylmeren und Blends verbessert werden
können. Dieses Konzept ermöglicht eine sehr flexible Produktion von Bauteilen und
wird seine Anwendung bei der Herstellung von Bauteilen u.a. im Interieur von Autos
finden.
Das zweite Materialsystem basiert auf sogenannten hybriden Verbundwerkstoffen,
welche aus Langglasfasern und mineralischen Füllstoffen wie Kalziumkarbonat und
Talkum in einer Polypropylen (PP) - Matrix zusammengesetzt sind. Ziel war es, durch
detaillierte bruchmechanische Analysen genaue Informationen über das
Bruchverhalten dieser hybriden Verbundwerkstoffe bei Zug- und Schlagbelastung zu
bekommen, um dann die Unterschiede zwischen den verschiedenen Füllstoffen in
Bezug auf ihre Eigenschaften zu dokumentieren. Es konnte beobachtet werden, dass
bei Zugabe der Füllstoffe zum LGF-PP normalerweise die Steifigkeit weiter
verbessert wurde, jedoch die Festigkeit und Schlagzähigkeit abnahmen. Weiterhin
zeigten die verschiedenen Füllstoffe wie Kalziumkarbonat und Talkum
unterschiedliche mechanische Eigenschaften auf, wenn sie zusammen mit LGF
Verstärkung eingesetzt wurden: Bei der Zugabe von Talkum wurde u.a. eine deutlich
bessere Schlagzähigkeit als bei der Zugabe von Kalziumkarbonat festgestellt. Dieses
Phänomen konnte durch das unterschiedliche Nukleierungsverhalten des PPs erklärt
werden, welches in einer unterschiedlichen Kristallmorphologie von Polypropylen
resultierte. Weiterhin konnte man durch Messungen der akustischen Emmissionen
während der Zugbelastung eines bruchmechanischen Versuchskörpers aufzeigen,
dass die höhere Bruchzähigkeit von LGF-PP ohne Füllstoffe daraus resultiert, dass
Faser-Pullout schon bei geringeren Kräften vorhanden war.

Materials in general can be divided into insulators, semiconductors and conductors,
depending on their degree of electrical conductivity. Polymers are classified as
electrically insulating materials, having electrical conductivity values lower than 10-12
S/cm. Due to their favourable characteristics, e.g. their good physical characteristics,
their low density, which results in weight reduction, etc., polymers are also
considered for applications where a certain degree of conductivity is required. The
main aim of this study was to develop electrically conductive composite materials
based on epoxy (EP) matrix, and to study their thermal, electrical, and mechanical
properties. The target values of electrical conductivity were mainly in the range of
electrostatic discharge protection (ESD, 10-9-10-6 S/cm).
Carbon fibres (CF) were the first type of conductive filler used. It was established that
there is a significant influence of the fibre aspect ratio on the electrical properties of
the fabricated composite materials. With longer CF the percolation threshold value
could be achieved at lower concentrations. Additional to the homogeneous CF/EP
composites, graded samples were also developed. By the use of a centrifugation
method, the CF created a graded distribution along one dimension of the samples.
The effect of the different processing parameters on the resulting graded structures
and consequently on their gradients in the electrical and mechanical properties were
systematically studied.
An intrinsically conductive polyaniline (PANI) salt was also used for enhancing the
electrical properties of the EP. In this case, a much lower percolation threshold was
observed compared to that of CF. PANI was found out to have, up to a particular
concentration, a minimal influence on the thermal and mechanical properties of the
EP system.
Furthermore, the two above-mentioned conductive fillers were jointly added to the EP
matrix. Improved electrical and mechanical properties were observed by this
incorporation. A synergy effect between the two fillers took place regarding the
electrical conductivity of the composites.
The last part of this work was engaged in the application of existing theoretical
models for the prediction of the electrical conductivity of the developed polymer composites. A good correlation between the simulation and the experiments was
observed.
Allgemein werden Materialien in Bezug auf ihre elektrische Leitfähigkeit in Isolatoren,
Halbleiter oder Leiter unterteilt. Polymere gehören mit einer elektrischen Leitfähigkeit
niedriger als 10-12 S/cm in die Gruppe der Isolatoren. Aufgrund vorteilhafter
Eigenschaften der Polymere, wie z.B. ihren guten physikalischen Eigenschaften,
ihrer geringen Dichte, welche zur Gewichtsreduktion beiträgt, usw., werden Polymere
auch für Anwendungen in Betracht gezogen, bei denen ein gewisser Grad an
Leitfähigkeit gefordert wird. Das Hauptziel dieser Studie war, elektrisch leitende
Verbundwerkstoffe auf der Basis von Epoxidharz (EP) zu entwickeln und deren
elektrische, mechanische und thermische Eigenschaften zu studieren. Die Zielwerte
der elektrischen Leitfähigkeit lagen hauptsächlich im Bereich der Vermeidung
elektrostatischer Aufladungen (ESD, 10-9-10-6 S/cm).
Bei der Herstellung elektrisch leitender Kunststoffen wurden als erstes
Kohlenstofffasern (CF) als leitfähige Füllstoffe benutzt. Bei den durchgeführten
Experimenten konnte man beobachten, dass das Faserlängenverhältnis einen
bedeutenden Einfluss auf die elektrischen Eigenschaften der fabrizierten
Verbundwerkstoffe hat. Mit längeren CF wurde die Perkolationsschwelle bereits bei
einer niedrigeren Konzentration erreicht. Zusätzlich zu den homogenen CF/EP
Verbundwerkstoffen, wurden auch Gradientenwerkstoffe entwickelt. Mit Hilfe einer
Zentrifugation konnte eine gradierte Verteilung der CF entlang der Probenlängeachse
erreicht werden. Die Effekte der unterschiedlichen Zentrifugationsparameter
auf die resultierenden Gradientenwerkstoffe und die daraus
resultierenden, gradierten elektrischen und mechanischen Eigenschaften wurden
systematisch studiert.
Ein intrinsisch leitendes Polyanilin-Salz (PANI) wurde auch für das Erhöhen der
elektrischen Eigenschaften des EP benutzt. In diesem Fall wurde eine viel niedrigere
Perkolationsschwelle verglichen mit der von CF beobachtet. Der Einsatz von PANI hat bis zu einer bestimmten Konzentration nur einen minimalen Einfluß auf die
thermischen und mechanischen Eigenschaften des EP Systems.
In einem dritte Schritt wurden die zwei oben erwähnten, leitenden Füllstoffe
gemeinsam der EP Matrix hinzugefügt. Erhöhte elektrische und mechanische
Eigenschaften wurden in diesem Fall beobachtet, wobei sich ein Synergie-Effekt
zwischen den zwei Füllstoffen bezogen auf die elektrische Leitfähigkeit der
Verbundwerkstoffe ergab.
Im letzten Teil dieser Arbeit fand die Anwendung von theoretischen Modelle zur
Vorhersage der elektrischen Leitfähigkeit der entwickelten Verbundwerkstoffe statt.
Dabei konnte eine gute Übereinstimmung mit den experimentellen Ergebnissen
festgestellt werden .

The demand of sustainability is continuously increasing. Therefore, thermoplastic
composites became a focus of research due to their good weight to performance
ratio. Nevertheless, the limiting factor of their usage for some processes is the loss of
consolidation during re-melting (deconsolidation), which reduces the part quality.
Several studies dealing with deconsolidation are available. These studies investigate
a single material and process, which limit their usefulness in terms of general
interpretations as well as their comparability to other studies. There are two main
approaches. The first approach identifies the internal void pressure as the main
cause of deconsolidation and the second approach identifies the fiber reinforcement
network as the main cause. Due to of their controversial results and limited variety of
materials and processes, there is a big need of a more comprehensive investigation
on several materials and processes.
This study investigates the deconsolidation behavior of 17 different materials and
material configurations considering commodity, engineering, and performance
polymers as well as a carbon and two glass fiber fabrics. Based on the first law of
thermodynamics, a deconsolidation model is proposed and verified by experiments.
Universal applicable input parameters are proposed for the prediction of
deconsolidation to minimize the required input measurements. The study revealed
that the fiber reinforcement network is the main cause of deconsolidation, especially
for fiber volume fractions higher than 48 %. The internal void pressure can promote
deconsolidation, when the specimen was recently manufactured. In other cases the
internal void pressure as well as the surface tension prevents deconsolidation.
During deconsolidation the polymer is displaced by the volume increase of the void.
The polymer flow damps the progress of deconsolidation because of the internal
friction of the polymer. The crystallinity and the thermal expansion lead to a
reversible thickness increase during deconsolidation. Moisture can highly accelerate
deconsolidation and can increase the thickness by several times because of the
vaporization of water. The model is also capable to predict reconsolidation under the
defined boundary condition of pressure, time, and specimen size. For high pressure
matrix squeeze out occur, which falsifies the accuracy of the model.The proposed model was applied to thermoforming, induction welding, and
thermoplastic tape placement. It is demonstrated that the load rate during
thermoforming is the critical factor of achieving complete reconsolidation. The
required load rate can be determined by the model and is dependent on the cooling
rate, the forming length, the extent of deconsolidation, the processing temperature,
and the final pressure. During induction welding deconsolidation can tremendously
occur because of the left moisture in the polymer at the molten state. The moisture
cannot fully diffuse out of the specimen during the faster heating. Therefore,
additional pressure is needed for complete reconsolidation than it would be for a dry
specimen. Deconsolidation is an issue for thermoplastic tape placement, too. It limits
the placement velocity because of insufficient cooling after compaction. If the
specimen after compaction is locally in a molten state, it deconsolidates and causes
residual stresses in the bond line, which decreases the interlaminar shear strength. It
can be concluded that the study gains new knowledge and helps to optimize these
processes by means of the developed model without a high number of required
measurements.
Aufgrund seiner guten spezifischen Festigkeit und Steifigkeit ist der
endlosfaserverstärkte Thermoplast ein hervorragender Leichtbauwerkstoff. Allerdings
kann es während des Wiederaufschmelzens durch Dekonsolidierung zu einem
Verlust der guten mechanischen Eigenschaften kommen, daher ist Dekonsolidierung
unerwünscht. In vielen Studien wurde die Dekonsolidierung mit unterschiedlichen
Ergebnissen untersucht. Dabei wurde meist ein Material und ein Prozess betrachtet.
Eine allgemeine Interpretation und die Vergleichbarkeit unter den Studien sind
dadurch nur begrenzt möglich. Aus der Literatur sind zwei Ansätze bekannt. Dem
ersten Ansatz liegt der Druckunterschied zwischen Poreninnendruck und
Umgebungsdruck als Hauptursache der Dekonsolidierung zu Grunde. Beim zweiten
Ansatz wird die Faserverstärkung als Hauptursache identifiziert. Aufgrund der
kontroversen Ergebnisse und der begrenzten Anzahl der Materialien und
Verarbeitungsverfahren, besteht die Notwendigkeit einer umfassenden Untersuchung
über mehrere Materialien und Prozesse. Diese Studie umfasst drei Polymere
(Polypropylen, Polycarbonat und Polyphenylensulfid), drei Gewebe (Köper, Atlas und
Unidirektional) und zwei Prozesse (Autoklav und Heißpressen) bei verschiedenen
Faservolumengehalten.
Es wurde der Einfluss des Porengehaltes auf die interlaminare Scherfestigkeit
untersucht. Aus der Literatur ist bekannt, dass die interlaminare Scherfestigkeit mit
der Zunahme des Porengehaltes linear sinkt. Dies konnte für die Dekonsolidierung
bestätigt werden. Die Reduktion der interlaminaren Scherfestigkeit für
thermoplastische Matrizes ist kleiner als für duroplastische Matrizes und liegt im
Bereich zwischen 0,5 % bis 1,5 % pro Prozent Porengehalt. Außerdem ist die
Abnahme signifikant vom Matrixpolymer abhängig.
Im Falle der thermisch induzierten Dekonsolidierung nimmt der Porengehalt
proportional zu der Dicke der Probe zu und ist ein Maß für die Dekonsolidierung. Die
Pore expandiert aufgrund der thermischen Gasexpansion und kann durch äußere
Kräfte zur Expansion gezwungen werden, was zu einem Unterdruck in der Pore
führt. Die Faserverstärkung ist die Hauptursache der Dickenzunahme
beziehungsweise der Dekonsolidierung. Die gespeicherte Energie, aufgebaut während der Kompaktierung, wird während der Dekonsolidierung abgegeben. Der
Dekompaktierungsdruck reicht von 0,02 MPa bis 0,15 MPa für die untersuchten
Gewebe und Faservolumengehalte. Die Oberflächenspannung behindert die
Porenexpansion, weil die Oberfläche vergrößert werden muss, die zusätzliche
Energie benötigt. Beim Kontakt von benachbarten Poren verursacht die
Oberflächenspannung ein Verschmelzen der Poren. Durch das bessere Volumen-
Oberfläche-Verhältnis wird Energie abgebaut. Der Polymerfluss bremst die
Entwicklung der Dickenzunahme aufgrund der erforderlichen Energie (innere
Reibung) der viskosen Strömung. Je höher die Temperatur ist, desto niedriger ist die
Viskosität des Polymers, wodurch weniger Energie für ein weiteres Porenwachstum
benötigt wird. Durch den reversiblen Einfluss der Kristallinität und der
Wärmeausdehnung des Verbundes wird während der Erwärmung die Dicke erhöht
und während der Abkühlung wieder verringert. Feuchtigkeit kann einen enormen
Einfluss auf die Dekonsolidierung haben. Ist noch Feuchtigkeit über der
Schmelztemperatur im Verbund vorhanden, verdampft diese und kann die Dicke um
ein Vielfaches der ursprünglichen Dicke vergrößern.
Das Dekonsolidierungsmodell ist in der Lage die Rekonsolidierung vorherzusagen.
Allerdings muss der Rekonsolidierungsdruck unter einem Grenzwert liegen
(0,15 MPa für 50x50 mm² und 1,5 MPa für 500x500 mm² große Proben), da es sonst
bei der Probe zu einem Polymerfluss aus der Probe von mehr als 2 % kommt. Die
Rekonsolidierung ist eine inverse Dekonsolidierung und weist die gleichen
Mechanismen in der entgegengesetzten Richtung auf.
Das entwickelte Modell basiert auf dem ersten Hauptsatz der Thermodynamik und
kann die Dicke während der Dekonsolidierung und der Rekonsolidierung
vorhersagen. Dabei wurden eine homogene Porenverteilung und eine einheitliche,
kugelförmige Porengröße angenommen. Außerdem wurde die Massenerhaltung
angenommen. Um den Aufwand für die Bestimmung der Eingangsgrößen zu
reduzieren, wurden allgemein gültige Eingabeparameter bestimmt, die für eine
Vielzahl von Konfigurationen gelten. Das simulierte Materialverhalten mit den
allgemein gültigen Eingangsparametern erzielte unter den definierten
Einschränkungen eine gute Übereinstimmung mit dem tatsächlichen
Materialverhalten. Nur bei Konfigurationen mit einer Viskositätsdifferenz von mehr als 30 % zwischen der Schmelztemperatur und der Prozesstemperatur sind die
allgemein gültigen Eingangsparameter nicht anwendbar. Um die Relevanz für die
Industrie aufzuzeigen, wurden die Effekte der Dekonsolidierung für drei weitere
Verfahren simuliert. Es wurde gezeigt, dass die Kraftzunahmegeschwindigkeit
während des Thermoformens ein Schlüsselfaktor für eine vollständige
Rekonsolidierung ist. Wenn die Kraft zu langsam appliziert wird oder die finale Kraft
zu gering ist, ist die Probe bereits erstarrt, bevor eine vollständige Konsolidierung
erreicht werden kann. Auch beim Induktionsschweißen kann Dekonsolidierung
auftreten. Besonders die Feuchtigkeit kann zu einer starken Zunahme der
Dekonsolidierung führen, verursacht durch die sehr schnellen Heizraten von mehr als
100 K/min. Die Feuchtigkeit kann während der kurzen Aufheizphase nicht vollständig
aus dem Polymer ausdiffundieren, sodass die Feuchtigkeit beim Erreichen der
Schmelztemperatur in der Probe verdampft. Beim Tapelegen wird die
Ablegegeschwindigkeit durch die Dekonsolidierung begrenzt. Nach einer scheinbar
vollständigen Konsolidierung unter der Walze kann die Probe lokal dekonsolidieren,
wenn das Polymer unter der Oberfläche noch geschmolzen ist. Die daraus
resultierenden Poren reduzieren die interlaminare Scherfestigkeit drastisch um 5,8 %
pro Prozent Porengehalt für den untersuchten Fall. Ursache ist die Kristallisation in
der Verbindungszone. Dadurch werden Eigenspannungen erzeugt, die in der
gleichen Größenordnung wie die tatsächliche Scherfestigkeit sind.

Der Fokus der vorliegenden Arbeit liegt auf endlosfaser- und langfaserverstärkten
thermoplastischen Materialien. Hierfür wurde das „multilayered hybrid
(MLH)“ Konzept entwickelt und auf zwei Halbzeuge, den MLH-Roving und die MLHMat
angewendet. Der MLH-Roving ist ein Roving (bestehend aus Endlosfasern), der
durch thermoplastische Folien in mehrere Schichten geteilt wird. Der MLH-Roving
wird durch eine neuartige Spreizmethode mit anschließender thermischen Fixierung
und abschließender mehrfacher Faltung hergestellt. Dadurch können verschiedene
Faser-Matrix-Konfigurationen realisiert werden. Die MLH-Mat ist ein
glasmattenverstärktes thermoplastisches Material, das für hohe Fasergehalte bis 45
vol. % und verschiedene Matrixpolymere, z.B. Polypropylen (PP) und Polyamide 6
(PA6) geeignet ist. Sie zeichnet sich durch eine hohe Homogenität in der
Flächendichte und in der Faserrichtung aus. Durch dynamische Crashversuche mit
auf MLH-Roving und MLH-Mat basierenden Probekörpern wurden das
Crashverhalten und die Performance untersucht. Die Ergebnisse der Crashkörper
basierend auf langfaserverstärktem Material (MLH-Mat) und endlosfaserverstärktem
Material (MLH-Roving) waren vergleichbar. Die PA6-Typen zeigten eine bessere
Crashperformance als PP-Typen.
The present work deals with continuous fiber- and long fiber reinforced thermoplastic
materials. The concept of multilayered hybrid (MLH) structure was developed and
applied to the so-called MLH-roving and MLH-mat. The MLH-roving is a continuous
fiber roving separated evenly into several sublayers by thermoplastic films, through
the sequential processes of spreading with a newly derived equation, thermal fixing,
and folding. It was aimed to satisfy the variety of material configuration as well as the
variety in intermediate product. The MLH-mat is a glass mat reinforced thermoplastic
(GMT)-like material that is suitable for high fiber contents up to 45 vol. % and various
matrix polymers, e.g. polypropylene (PP), polyamide 6 (PA6). It showed homogeneity
in areal density, random directional fiber distribution, and reheating stability required
for molding process. On the MLH-roving and MLH-mat materials, the crash behavior
and performance were investigated by dynamic crash test. Long fiber reinforced
materials (MLH-mat) were equivalent to continuous fiber reinforced materials (MLHroving),
and PA6 grades showed higher crash performance than PP grades.

The growing computational power enables the establishment of the Population Balance Equation (PBE)
to model the steady state and dynamic behavior of multiphase flow unit operations. Accordingly, the twophase
flow
behavior inside liquid-liquid extraction equipment is characterized by different factors. These
factors include: interactions among droplets (breakage and coalescence), different time scales due to the
size distribution of the dispersed phase, and micro time scales of the interphase diffusional mass transfer
process. As a result of this, the general PBE has no well known analytical solution and therefore robust
numerical solution methods with low computational cost are highly admired.
In this work, the Sectional Quadrature Method of Moments (SQMOM) (Attarakih, M. M., Drumm, C.,
Bart, H.-J. (2009). Solution of the population balance equation using the Sectional Quadrature Method of
Moments (SQMOM). Chem. Eng. Sci. 64, 742-752) is extended to take into account the continuous flow
systems in spatial domain. In this regard, the SQMOM is extended to solve the spatially distributed
nonhomogeneous bivariate PBE to model the hydrodynamics and physical/reactive mass transfer
behavior of liquid-liquid extraction equipment. Based on the extended SQMOM, two different steady
state and dynamic simulation algorithms for hydrodynamics and mass transfer behavior of liquid-liquid
extraction equipment are developed and efficiently implemented. At the steady state modeling level, a
Spatially-Mixed SQMOM (SM-SQMOM) algorithm is developed and successfully implemented in a onedimensional
physical spatial domain. The integral spatial numerical flux is closed using the mean mass
droplet diameter based on the One Primary and One Secondary Particle Method (OPOSPM which is the
simplest case of the SQMOM). On the other hand the hydrodynamics integral source terms are closed
using the analytical Two-Equal Weight Quadrature (TEqWQ). To avoid the numerical solution of the
droplet rise velocity, an analytical solution based on the algebraic velocity model is derived for the
particular case of unit velocity exponent appearing in the droplet swarm model. In addition to this, the
source term due to mass transport is closed using OPOSPM. The resulting system of ordinary differential
equations with respect to space is solved using the MATLAB adaptive Runge–Kutta method (ODE45). At
the dynamic modeling level, the SQMOM is extended to a one-dimensional physical spatial domain and
resolved using the finite volume method. To close the mathematical model, the required quadrature nodes
and weights are calculated using the analytical solution based on the Two Unequal Weights Quadrature
(TUEWQ) formula. By applying the finite volume method to the spatial domain, a semi-discreet ordinary
differential equation system is obtained and solved. Both steady state and dynamic algorithms are
extensively validated at analytical, numerical, and experimental levels. At the numerical level, the
predictions of both algorithms are validated using the extended fixed pivot technique as implemented in
PPBLab software (Attarakih, M., Alzyod, S., Abu-Khader, M., Bart, H.-J. (2012). PPBLAB: A new
multivariate population balance environment for particulate system modeling and simulation. Procedia
Eng. 42, pp. 144-562). At the experimental validation level, the extended SQMOM is successfully used
to model the steady state hydrodynamics and physical and reactive mass transfer behavior of agitated
liquid-liquid extraction columns under different operating conditions. In this regard, both models are
found efficient and able to follow liquid extraction column behavior during column scale-up, where three
column diameters were investigated (DN32, DN80, and DN150). To shed more light on the local
interactions among the contacted phases, a reduced coupled PBE and CFD framework is used to model
the hydrodynamic behavior of pulsed sieve plate columns. In this regard, OPOSPM is utilized and
implemented in FLUENT 18.2 commercial software as a special case of the SQMOM. The dropletdroplet
interactions
(breakage
and
coalescence)
are
taken
into
account
using
OPOSPM,
while
the
required
information
about
the
velocity
field
and
energy
dissipation
is
calculated
by
the
CFD
model.
In
addition
to
this,
the proposed coupled OPOSPM-CFD framework is extended to include the mass transfer. The
proposed framework is numerically tested and the results are compared with the published experimental
data. The required breakage and coalescence parameters to perform the 2D-CFD simulation are estimated
using PPBLab software, where a 1D-CFD simulation using a multi-sectional gird is performed. A very
good agreement is obtained at the experimental and the numerical validation levels.

Road accidents remain as one of the major causes of death and injuries globally. Several million people die every year due to road accidents all over the world. Although the number of accidents in European region have reduced in the past years, road safety still remains a major challenge. Especially in case of commercial trucks, due to the size and load of the vehicle, even minor collisions with other road users would lead to serious injuries or death. In order to reduce number of accidents, automotive industry is rapidly developing advanced driver assistance systems (ADAS) and automated driving technologies. Efficient and reliable solutions are required for these systems to sense, perceive and react to different environmental conditions. For vehicle safety applications such as collision avoidance with vulnerable road users (VRUs), it is not only important for the system to efficiently detect and track the objects in the vicinity of the vehicle but should also function robustly.
An environment perception solution for application in commercial truck safety systems and for future automated driving is developed in this work. Thereby a method for integrated tracking and classification of road users in the near vicinity of the vehicle is formulated. The drawbacks in conventional multi-object tracking algorithms with respect to state, measurement and data association uncertainties have been addressed with the recent advancements in the field of unified multi-object tracking solutions based on random finite sets (RFS). Gaussian mixture implementation of the recently developed labeled multi-Bernoulli (LMB) filter [RSD15] is used as the basis for multi-object tracking in this work. Measurement from an high-resolution radar sensor is used as the main input for detecting and tracking objects.
On one side, the focus of this work is on tracking VRUs in the near vicinity of the truck. As it is beneficial for most of the vehicle safety systems to also know the category that the object belongs to, the focus on the other side is also to classify the road users. All the radar detections believed to originate from a single object are clustered together with help of density based spatial clustering for application with noise (DBSCAN) algorithm. Each cluster of detections would have different properties based on the respective object characteristics. Sixteen distinct features based on radar detections, that are suitable for separating pedestrians, bicyclists and passenger car categories are selected and extracted for each of the cluster. A machine learning based classifier is constructed, trained and parameterised for distinguishing the road users based on the extracted features.
The class information derived from the radar detections can further be used by the tracking algorithm, to adapt the model parameters used for precisely predicting the object motion according to the category of the object. Multiple model labeled multi-Bernoulli filter (MMLMB) is used for modelling different object motions. Apart from the detection level, the estimated state of an object on the tracking level also provides information about the object class. Both these informations are fused using Dempster-Shafer theory (DST) of evidence, based on respective class probabilities Thereby, the output of the integrated tracking and classification with MMLMB filter are classified tracks that can be used by truck safety applications with better reliability.
The developed environment perception method is further implemented as a real-time prototypical system on a commercial truck. The performance of the tracking and classification approaches are evaluated with the help of simulation and multiple test scenarios. A comparison of the developed approaches to a conventional converted measurements Kalman filter with global nearest neighbour association (CMKF-GNN) shows significant advantages in the overall accuracy and performance.

This research explores the development of web based reference software for
characterisation of surface roughness for two-dimensional surface data. The reference software used for verification of surface characteristics makes the evaluation methods easier for clients. The algorithms used in this software
are based on International ISO standards. Most software used in industrial measuring
instruments may give variations in the parameters calculated due to numerical changes in
calculation. Such variations can be verified using the proposed reference software.
The evaluation of surface roughness is carried out in four major steps: data capture, data
align, data filtering and parameter calculation. This work walks through each of these steps
explaining how surface profiles are evaluated by pre-processing steps called fitting and
filtering. The analysis process is then followed by parameter evaluation according to DIN EN
ISO 4287 and DIN EN ISO 13565-2 standards to extract important information from the
profile to characterise surface roughness.

The simulation of cutting process challenges established methods due to large deformations and topological changes. In this work a particle finite element method (PFEM) is presented, which combines the benefits of discrete modeling techniques and methods based on continuum mechanics. A crucial part of the PFEM is the detection of the boundary of a set of particles. The impact of this boundary detection method on the structural integrity is examined and a relation of the key parameter of the method to the eigenvalues of strain tensors is elaborated. The influence of important process parameters on the cutting force is studied and a comparison to an empirical relation is presented.

Areal optical surface topography measurement is an emerging technology for industrial quality control. However, neither calibration procedures nor the utilization of material measures are standardized. State of the art is the calibration of a set of metrological characteristics with multiple calibration samples (material measures). Here, we propose a new calibration sample (artefact) capable of providing the entire set of relevant metrological characteristics within only one single sample. Our calibration artefact features multiple material measures and is manufactured with two-photon laser lithography (direct laser writing, DLW). This enables a holistic calibration of areal topography measuring instruments with only one series of measurements and without changing the sample.

The use of polymers subjected to various tribological situations has become state of
the art. Owing to the advantages of self-lubrication and superior cleanliness, more
and more polymer composites are now being used as sliding elements, which were
formerly composed of metallic materials only. The feature that makes polymer composites
so promising in industrial applications is the opportunity to tailor their properties
with special fillers. The main aim of this study was to strength the importance of
integrating various functional fillers in the design of wear-resistant polymer composites
and to understand the role of fillers in modifying the wear behaviour of the materials.
Special emphasis was focused on enhancement of the wear resistance of
thermosetting and thermoplastic matrix composites by nano-TiO2 particles (with a
diameter of 300nm).
In order to optimize the content of various fillers, the tribological performance of a
series of epoxy-based composites, filled with short carbon fibre (SCF), graphite,
PTFE and nano-TiO2 in different proportions and combinations, was investigated.
The patterns of frictional coefficient, wear resistance and contact temperature were
examined by a pin-on-disc apparatus in a dry sliding condition under different contact
pressures and sliding velocities. The experimental results indicated that the addition
of nano-TiO2 effectively reduced the frictional coefficient, and consequently the contact
temperature, of short-fibre reinforced epoxy composites. Based on scanning
electron microscopy (SEM) and atomic force microscopy (AFM) observations of the
worn surfaces, a positive rolling effect of the nanoparticles between the material pairs
was proposed, which led to remarkable reduction of the frictional coefficient. In particular,
this rolling effect protected the SCF from more severe wear mechanisms, especially
in high sliding pressure and speed situations. As a result, the load carrying capacity of materials was significantly improved. In addition, the different contributions
of two solid lubricants, PTFE powders and graphite flakes, on the tribological
performance of epoxy nanocomposites were compared. It seems that graphite contributes
to the improved wear resistance in general, whereas PTFE can easily form a
transfer film and reduce the wear rate, especially in the running-in period. A combination of SCF and solid lubricants (PTFE and graphite) together with TiO2 nanoparticles
can achieve a synergistic effect on the wear behaviour of materials.
The favourable effect of nanoparticles detected in epoxy composites was also found
in the investigations of thermoplastic, e.g. polyamide (PA) 6,6 matrix. It was found
that nanoparticles could reduce the friction coefficient and wear rate of the PA6,6
composite remarkably, when additionally incorporated with short carbon fibres and
graphite flakes. In particular, the addition of nanoparticles contributed to an obvious
enhancement of the tribological performances of the short-fibre reinforced, hightemperature
resistant polymers, e.g. polyetherimide (PEI), especially under extreme
sliding conditions.
A procedure was proposed in order to correlate the contact temperature and the
wear rate with the frictional dissipated energy. Based on this energy consideration, a
better interpretation of the different performance of distinct tribo-systems is possible.
The validity of the model was illustrated for various sliding tests under different conditions.
Although simple quantitative formulations could not be expected at present, the
study may lead to a fundamental understanding of the mechanisms controlling friction
and wear from a general system point of view. Moreover, using the energybased
models, the artificial neural network (ANN) approach was applied to the experimental
data. The well-trained ANN has the potential to be further used for online
monitoring and prediction of wear progress in practical applications.
Die Verwendung von Polymeren im Hinblick auf verschiedene tribologische Anwendungen
entspricht mittlerweile dem Stand der Technik. Aufgrund der Vorteile von
Selbstschmierung und ausgezeichneter Sauberkeit werden polymere Verbundwerkstoffe
immer mehr als Gleitelemente genutzt, welche früher ausschließlich aus metallischen
Werkstoffen bestanden. Die Besonderheit, die polymere Verbundwerkstoffe
so vielversprechend für industrielle Anwendungen macht, ist die Möglichkeit ihre Eigenschaften
durch Zugabe von speziellen Füllstoffen maßzuschneidern. Das Hauptziel
dieser Arbeit bestand darin, die Wichtigkeit der Integration verschiedener funktionalisierter
Füllstoffe in den Aufbau polymerer Verbundwerkstoffe mit hohem Verschleißwiderstand
aufzuzeigen und die Rolle der Füllstoffe hinsichtlich des Verschleißverhaltens
zu verstehen. Hierbei lag besonderes Augenmerk auf der Verbesserung
des Verschleißwiderstandes bei Verbunden mit duromerer und thermoplastischer
Matrix durch die Präsenz von TiO2-Partikeln (Durchmesser 300nm).
Das tribologische Verhalten epoxidharzbasierter Verbunde, gefüllt mit kurzen Kohlenstofffasern
(SCF), Graphite, PTFE und nano-TiO2 in unterschiedlichen Proportionen
und Kombinationen wurde untersucht, um den jeweiligen Füllstoffgehalt zu optimieren.
Das Verhalten von Reibungskoeffizient, Verschleißwiderstand und Kontakttemperatur
wurde unter Verwendung einer Stift-Scheibe Apparatur bei trockenem
Gleitzustand, verschiedenen Kontaktdrücken und Gleitgeschwindigkeiten erforscht.
Die experimentellen Ergebnisse zeigen, dass die Zugabe von nano-TiO2 in kohlenstofffaserverstärkte
Epoxide den Reibungskoeffizienten und die Kontakttemperatur
herabsetzen können. Basierend auf Aufnahmen der verschlissenen Oberflächen
durch Rasterelektronen- (REM) und Rasterkraftmikroskopie (AFM) trat ein positiver
Rolleffekt der Nanopartikel zwischen den Materialpaaren zum Vorschein, welcher zu
einer beachtlichen Reduktion des Reibungskoeffizienten führte. Dieser Rolleffekt schützte insbesondere die SCF vor schwerwiegenderen Verschleißmechanismen,
speziell bei hohem Gleitdruck und hohen Geschwindigkeiten. Als Ergebnis konnte
die Tragfähigkeit dieser Materialien wesentlich verbessert werden. Zusätzlich wurde
die Wirkung zweier fester Schmierstoffe (PTFE-Pulver und Graphit-Flocken) auf die tribologische Leistungsfähigkeit verglichen. Es scheint, daß Graphit generell zur Verbesserung
des Verschleißwiderstandes beiträgt, wobei PTFE einen Transferfilm bilden
kann und die Verschleißrate insbesondere in der Einlaufphase reduziert. Die
Kombination von SCF und festen Schmierstoffen zusammen mit TiO2-Nanopartikeln
kann einen Synergieeffekt bei dem Verschleißverhalten der Materialien hervorrufen.
Der positive Effekt der Nanopartikel in Duromeren wurde ebenfalls bei den Untersuchungen
von Thermoplasten (PA 66) gefunden. Die Nanopartikel konnten den Reibungskoeffizienten
und die Verschleißrate der PA 66-Verbunde herabsetzen, wobei
zusätzlich Kohlenstofffasern und Graphit-Flocken enthalten waren. Die Zugabe von
Nanopartikeln trug offensichtlich auch zur Verbesserung der tribologischen Leistungsfähigkeit
von SCF-verstärkten, hochtemperaturbeständigen Polymeren (PEI)
insbesondere unter extremen Gleitzuständen, bei. Es wurde eine Methode vorgestellt,
um die Kontakttemperatur und die Verschleißrate mit der durch Reibung dissipierten
Energie zu korrelieren. Diese Energiebetrachtung ermöglicht eine bessere
Interpretation der verschiedenen Eigenschaften von ausgewählten Tribo-Systemen.
Die Gültigkeit dieses Models wurde für mehrere Gleittests unter verschiedenen Bedingungen
erklärt.
Vom generellen Blickpunkt eines tribologischen Systems aus mag diese Arbeit zu
einem fundamentalen Verständnis der Mechanismen führen, welche das Reibungs und Verschleißverhalten kontrollieren, obwohl hier einfache quantitative (mathematische)
Zusammenhänge bisher nicht zu erwarten sind. Der auf energiebasierenden
Modellen fußende Lösungsansatz der neuronalen Netzwerke (ANN) wurde darüber
hinaus auf die experimentellen Datensätze angewendet. Die gut trainierten ANN's
besitzen das Potenzial sie in der praktischen Anwendungen zur Online-
Datenauswertung und zur Vorhersage des Verschleißfortschritts einzusetzen.

Fucoidan is a class of biopolymers mainly found in brown seaweeds. Due to its diverse medical importance, homogenous supply as well as a GMP-compliant product is of a special interest. Therefore, in addition to optimization of its extraction and purification from classical resources, other techniques were tried (e.g., marine tissue culture and heterologous expression of enzymes involved in its biosynthesis). Results showed that 17.5% (w/w) crude fucoidan after pre-treatment and extraction was obtained from the brown macroalgae F. vesiculosus. Purification by affinity chromatography improved purity relative to the commercial purified product. Furthermore, biological investigations revealed improved anti-coagulant and anti-viral activities compared with crude fucoidan. Furthermore, callus-like and protoplast cultures as well as bioreactor cultivation were developed from F. vesiculosus representing a new horizon to produce fucoidan biotechnologically. Moreover, heterologous expression of several enzymes involved in its biosynthesis by E. coli (e.g., FucTs and STs) demonstrated the possibility to obtain active enzymes that could be utilized in enzymatic in vitro synthesis of fucoidan. All these competitive techniques could provide the global demands from fucoidan.

The phase field approach is a powerful tool that can handle even complicated fracture phenomena within an apparently simple framework. Nonetheless, a profound understanding of the model is required in order to be able to interpret the obtained results correctly. Furthermore, in the dynamic case the phase field model needs to be verified in comparison to experimental data and analytical results in order to increase the trust in this new approach. In this thesis, a phase field model for dynamic brittle fracture is investigated with regard to these aspects by analytical and numerical methods

The scientific and industrial interest devoted to polymer/layered silicate
nanocomposites due to their outstanding properties and novel applications resulted
in numerous studies in the last decade. They cover mostly thermoplastic- and
thermoset-based systems. Recently, studies in rubber/layered silicate
nanocomposites were started, as well. It was presented how complex maybe the
nanocomposite formation for the related systems. Therefore the rules governing their
structure-property relationships have to be clarified. In this Thesis, the related
aspects were addressed.
For the investigations several ethylene propylene diene rubbers (EPDM) of polar and
non-polar origin were selected, as well as, the more polar hydrogenated acrylonitrile
butadiene rubber (HNBR). The polarity was found to be beneficial on the
nanocomposite formation as it assisted to the intercalation of the polymer chains
within the clay galleries. This favored the development of exfoliated structures.
Finding an appropriate processing procedure, i.e. compounding in a kneader instead
of on an open mill, the mechanical performance of the nanocomposites was
significantly improved. The complexity of the nanocomposite formation in
rubber/organoclay system was demonstrated. The deintercalation of the organoclay
observed, was traced to the vulcanization system used. It was evidenced by an
indirect way that during sulfur curing, the primary amine clay intercalant leaves the
silicate surface and migrates in the rubber matrix. This was explained by its
participation in the sulfur-rich Zn-complexes created. Thus, by using quaternary
amine clay intercalants (as it was presented for EPDM or HNBR compounds) the
deintercalation was eliminated. The organoclay intercalation/deintercalation detected
for the primary amine clay intercalants, were controlled by means of peroxide curing
(as it was presented for HNBR compounds), where the vulcanization mechanism
differs from that of the sulfur curing.
The current analysis showed that by selecting the appropriate organoclay type the
properties of the nanocomposites can be tailored. This occurs via generating different
nanostructures (i.e. exfoliated, intercalated or deintercalated). In all cases, the
rubber/organoclay nanocomposites exhibited better performance than vulcanizates
with traditional fillers, like silica or unmodified (pristine) layered silicates.The mechanical and gas permeation behavior of the respective nanocomposites
were modelled. It was shown that models (e.g. Guth’s or Nielsen’s equations)
developed for “traditional” vulcanizates can be used when specific aspects are taken
into consideration. These involve characteristics related to the platy structure of the
silicates, i.e. their aspect ratio after compounding (appearance of platelet stacks), or
their orientation in the rubber matrix (order parameter).

Due to their superior weight-specific mechanical properties, carbon fibre epoxy composites (CFRP) are commonly used in aviation industry. However, their brittle failure behaviour limits the structural integrity and damage tolerance in case of impact (e.g. tool drop, bird strike, hail strike, ramp collision) or crash events. To ensure sufficient robustness, a minimum skin thickness is therefore prescribed for the fuselage, partially exceeding typical service load requirements from ground or flight manoeuvre load cases. A minimum skin thickness is also required for lightning strike protection purposes and to enable state-of-the-art bolted repair technology. Furthermore, the electrical conductivity of CFRP aircraft structures is insufficient for certain applications; additional metal components are necessary to provide electrical functionality (e.g. metal meshes on the outer skin for lightning strike protection, wires for electrical bonding and grounding, overbraiding of cables to provide electromagnetic shielding). The corresponding penalty weights compromise the lightweight potential that is actually given by the structural performance of CFRP over aluminium alloys.
Former research attempts tried to overcome these deficits by modifying the resin system (e.g. by addition of conductive particles or toughening agents) but could not prove sufficient enhancements. A novel holistic approach is the incorporation of highly conductive and ductile continuous metal fibres into CFRP. The basic idea of this hybrid material concept is to take advantage of both the electrical and mechanical capabilities of the integrated metal fibres in order to simultaneously improve the electrical conductivity and the damage tolerance of the composite. The increased density of the hybrid material is over-compensated by omitting the need for additional electrical system installation items and by the enhanced structural performance, enabling a reduction of the prescribed minimum skin thickness. Advantages over state-of-the-art fibre metal laminates mainly arise from design and processing technology aspects.
In this context, the present work focuses on analysing and optimising the structural and electrical performance of such hybrid composites with shares of metal fibres up to 20 vol.%. Bundles of soft-annealed austenitic steel or copper cladded low carbon steel fibres with filament diameters of 60 or 63 µm are considered. The fibre bundles are distinguished by high elongation at break (32 %) and ultimate tensile strength (900 MPa) or high electrical conductivity (2.4 × 10^7 S/m). Comprehensive researches are carried out on the fibre bundles as well as on unidirectional and multiaxial laminates. Both hybrid composites with homogeneous and accumulated steel fibre arrangement are taken into account. Electrical in-plane conductivity, plain tensile behaviour, suitability for bolted joints as well as impact and perforation performance of the composite are analysed. Additionally, a novel non-destructive testing method based on measurement of deformation-induced phase transformation of the metastable austenitic steel fibres is discussed.
The outcome of the conductivity measurements verifies a correlation of the volume conductivity of the composite with the volume share and the specific electrical resistance of the incorporated metal fibres. Compared to conventional CFRP, the electrical conductivity in parallel to the fibre orientation can be increased by one to two orders of magnitude even for minor percentages of steel fibres. The analysis, however, also discloses the challenge of establishing a sufficient connection to the hybrid composite in order to entirely exploit its electrical conductivity.
In case of plain tensile load, the performance of the hybrid composite is essentially affected by the steel fibre-resin-adhesion as well as the laminate structure. Uniaxial hybrid laminates show brittle, singular failure behaviour. Exhaustive yielding of the embedded steel fibres is confined to the arising fracture gap. The high transverse stiffness of the isotropic metal fibres additionally intensifies strain magnification within the resin under transverse tensile load. This promotes (intralaminar) inter-fibre-failure at minor composite deformation. By contrast, multiaxial hybrid laminates exhibit distinctive damage evolution. After failure initiation, the steel fibres extensively yield and sustain the load-carrying capacity of angularly (e.g. ±45°) aligned CFRP plies. The overall material response is thus not only a simple superimposition but a complex interaction of the mechanical behaviour of the composite’s constituents. As a result of this post-damage performance, an ultimate elongation of over 11 % can be proven for the hybrid laminates analysed in this work. In this context, the influence of the steel fibre-resin adhesion on the failure behaviour of the hybrid composite is explicated by means of an analytical model. Long term exposure to corrosive media has no detrimental effect on the mechanical performance of stainless steel fibre reinforced composites. By trend, water uptake increases the maximum elongation at break of the hybrid laminate.
Moreover, the suitability of CFRP for bolted joints can partially be improved by the integration of steel fibres. While the bearing strength basically remains nearly unaffected, the bypass failure behaviour (ε_{max}: +363 %) as well as the head pull-through resistance (E_{a,BPT}: +81 %) can be enhanced. The improvements primarily concern the load-carrying capacity after failure initiation. Additionally, the integrated ductile steel fibres significantly increase the energy absorption capacity of the laminate in case of progressive bearing failure by up to 63 %.
However, the hybrid composite exhibits a sensitive low velocity/low mass impact behaviour. Compared to conventional CFRP, the damage threshold load of very thin hybrid laminates is lower, making them prone for delamination at minor, non-critical impact energies. At higher energy levels, however, the impact-induced delamination spreads less since most of the impact energy is absorbed by yielding of the ductile metal fibres instead of crack propagation. This structural advantage compared to CFRP gains in importance with increasing impact energy. The plastic deformation of the metastable austenitic steel fibres is accompanied by a phase transformation from paramagnetic γ-austenite to ferromagnetic α’-martensite. This change of the magnetic behaviour can be used to detect and evaluate impacts on the surface of the hybrid composite, which provides a simple non-destructive testing method. In case of low velocity/high mass impact, integration of ductile metal fibres into CFRP enables to address spacious areas of the laminate for energy absorption purposes. As a consequence, the perforation resistance of the hybrid composite is significantly enhanced; by addition of approximately 20 vol.% of stainless steel fibres, the perforation strength can be increased by 61 %, while the maximum energy absorption capacity rises by 194 %.

A fast numerical method for an advanced electro-chemo-mechanical model is developed which is able to capture phase separation processes in porous materials. This method is applied to simulate lithium-ion battery cells, where the complex microstructure of the electrodes is fully resolved. The intercalation of ions into the popular cathode material LFP leads to a separation into lithium-rich and lithium-poor phases. The large concentration gradients result in high mechanical stresses. A phase-field method applying the Cahn-Hilliard equation is used to describe the diffusion. For the sake of simplicity, the linear elastic case is considered. Numerical tests for fully resolved three-dimensional granular microstructures are discussed in detail.

Epoxy belongs to a category of high-performance thermosetting polymers which have been used extensively in industrial and consumer applications. Highly cross-linked epoxy polymers offer excellent mechanical properties, adhesion, and chemical resistance. However, unmodified epoxies are prone to brittle fracture and crack propagation due to their highly crosslinked structure. As a result, epoxies are normally toughened to ensure the usability of these materials in practical applications.
This research work focuses on the development of novel modified epoxy matrices, with enhanced mechanical, fracture mechanical and thermal properties, suitable to be processed by filament winding technology, to manufacture composite based calender roller covers with improved performance in comparison to commercially available products.
In the first stage, a neat epoxy resin (EP) was modified using three different high functionality epoxy resins with two type of hardeners i.e. amine-based (H1) and anhydride-based (H2). Series of hybrid epoxy resins were obtained by systematic variation of high functionality epoxy resin contents with reference epoxy system. The resulting matrices were characterized by their tensile properties and the best system was chosen from each hardener system i.e. amine and anhydride. For tailored amine based system (MEP_H1) 14 % improvement was measured for bulk samples similarly, for tailored anhydride system (MEP_H2) 11 % improvement was measured when tested at 23 °C.
Further, tailored epoxy systems (MEP_H1 and MEP_H2) were modified using specially designed block copolymer (BCP), and core-shell rubber nanoparticles (CSR). Series of nanocomposites were obtained by systematic variation of filler contents. The resulting matrices were extensively characterized qualitatively and quantitatively to reveal the effect of each filler on the polymer properties. It was shown that the BCP confer better fracture properties to the epoxy resin at low filler loading without losing the other mechanical properties. These characteristics were accompanied by ductility and temperature stability. All composites were tested at 23 °C and at 80 °C to understand the effect of temperature on the mechanical and fracture properties.
Examinations on fractured specimen surfaces provided information about the mechanisms responsible for reinforcement. Nanoparticles generate several energy dissipating mechanisms in the epoxy, e.g. plastic deformation of the matrix, cavitation, void growth, debonding and crack pinning. These were closely related to the microstructure of the materials. The characteristic of the microstructure was verified by microscopy methods (SEM and AFM). The microstructure of neat epoxy hardener system was strongly influenced by the nanoparticles and the resulting interfacial interactions. The interaction of nanoparticles with a different hardener system will result in different morphology which will ultimately influence the mechanical and fracture mechanical properties of the nanocomposites. Hybrid toughening using a combination of the block-copolymer / core-shell rubber nanoparticles and block copolymer / TiO2 nanoparticles has been investigated in the epoxy systems. It was found out that addition of rigid phase with a soft phase recovers the loss of strength in the nanocomposites caused by a softer phase.
In order to clarify the relevant relationships, the microstructural and mechanical properties were correlated. The Counto’s, Halpin-Tsai, and Lewis-Nielsen equations were used to calculate the modulus of the composites and predicted modulus fit well with the measured values. Modeling was done to predict the toughening contribution from block copolymers and core-shell rubber nanoparticles. There was good agreement between the predicted values and the experimental values for the fracture energy.

The present situation of control engineering in the context of automated production can be described as a tension field between its desired outcome and its actual consideration. On the one hand, the share of control engineering compared to the other engineering domains has significantly increased within the last decades due to rising automation degrees of production processes and equipment. On the other hand, the control engineering domain is still underrepresented within the production engineering process. Another limiting factor constitutes a lack of methods and tools to decrease the amount of software engineering efforts and to permit the development of innovative automation applications that ideally support the business requirements.
This thesis addresses this challenging situation by means of the development of a new control engineering methodology. The foundation is built by concepts from computer science to promote structuring and abstraction mechanisms for the software development. In this context, the key sources for this thesis are the paradigm of Service-oriented Architecture and concepts from Model-driven Engineering. To mold these concepts into an integrated engineering procedure, ideas from Systems Engineering are applied. The overall objective is to develop an engineering methodology to improve the efficiency of control engineering by a higher adaptability of control software and decreased programming efforts by reuse.

In this thesis viscoelastic material models are established to investigate the nature of continuous calving processes at Antarctic ice shelves. Physics-based descriptions of calving require appropriate fracture criteria to separate icebergs from the remaining ice shelf. Hence, criteria of the stress, the strain, and the self-similarity criterion are considered within finite-element computations. Crucial parameters in the models to determine the position of calving are the accurate knowledge of the geometry, especially the freeboard height, while the material parameters mainly influence the time span between two successive calving events. The extension to nonlinear material models is necessary to properly analyze the internal forces also for large deformations that occur for longer times of the viscous ice flow.

Nanoparticle-Filled Thermoplastics and Thermoplastic Elastomer: Structure-Property Relationships
(2012)

The present work focuses on the structure-property relationships of
particulate-filled thermoplastics and thermoplastic elastomer (TPE). In this work
two thermoplastics and one TPE were used as polymer matrices, i.e. amorphous
bisphenol-A polycarbonate (PC), semi-crystalline isotactic polypropylene (iPP),
and a block copolymer poly(butylene terephthalate)-block-poly(tetramethylene
glycol) TPE(PBT-PTMG). For PC, a selected type of various Aerosil® nano-SiO2
types was used as filler to improve the thermal and mechanical properties by
maintaining the transparency of PC matrix. Different types of SiO2 and TiO2
nanoparticles with different surface polarity were used for iPP. The goal was to
examine the influence of surface polarity and chemical nature of nanoparticles on
the thermal, mechanical and morphological properties of iPP composites. For
TPE(PBT-PTMG), three TiO2 particles were used, i.e. one grade with hydroxyl
groups on the particle surface and the other two grades are surface-modified with
metal and metal oxides, respectively. The influence of primary size and dispersion
quality of TiO2 particles on the properties of TPE(PBT-PTMG)/TiO2 composites
were determined and discussed.
All polymer composites were produced by direct melt blending in a twin-screw
extruder via masterbatch technique. The dispersion of particles was examined by
using scanning electron microscopy (SEM) and micro-computerized tomography
(μCT). The thermal and crystalline properties of polymer composites were characterized by using thermogravimetric analysis (TGA) and differential
scanning calorimetry (DSC). The mechanical and thermomechanical properties
were determined by using mechanical tensile testing, compact tension and
Charpy impact as well as dynamic-mechanical thermal analysis (DMTA).
The SEM results show that the unpolar-surface modified nanoparticles are better
dispersed in polymer matrices as iPP than polar-surface nanoparticles, especially
in case of using Aeroxide® TiO2 nanoparticles. The Aeroxide® TiO2 nanoparticles
with a polar surface due to Ti-OH groups result in a very high degree of
agglomeration in both iPP and TPE matrices because of strong van der Waals
interactions among particles (hydrogen bonding). Compared to unmodified
Aeroxide® TiO2 nanoparticles, the other grades of surface modified TiO2 particles
are very homogenously dispersed in used iPP and TPE(PBT-PTMG). The
incorporation of SiO2 nanoparticles into bisphenol-A PC significantly increases
the mechanical properties of PC/SiO2 nanocomposites, particularly the resistance
against environmental stress crazing (ESC). However, the transparency of
PC/SiO2 nanocomposites decreases with increasing nanoparticle content and
size due to a mismatch of infractive indices of PC and SiO2 particles. The different
surface polarity of nanoparticles in iPP shows evident influence on properties of
iPP composites. Among iPP/SiO2 nanocomposites, the nanocomposite
containing SiO2 nanoparticles with a higher degree of hydrophobicity shows
improved fracture and impact toughness compared to the other iPP/SiO2
composites. The TPE(PBT-PTMG)/TiO2 composites show much better thermal and mechanical properties than neat TPE(PBT-PTMG) due to strong chemical
interactions between polymer matrix and TiO2 particles. In addition, better
dispersion quality of TiO2 particles in used TPE(PBT-PTMG) leads to dramatically
improved mechanical properties of TPE(PBT-PTMG)/TiO2 composites.

Induktionsschweißen kann sowohl für das Schweißen von thermoplastischen Faser-
Kunststoff-Verbunden als auch für das Verbinden von Metall/Faser-Kunststoff-
Verbunden eingesetzt werden. Nach Betrachtung der Möglichkeiten einer solchen
Verbindung wurde festgestellt, dass die Verbindungsqualität durch die
Oberflächenvorbehandlung des metallischen und des polymeren Fügepartners und
durch die Prozessbedingungen bestimmt wird.
Verschiedene neue Werkzeuge (z.B. spezielle Probenhalterungen, temperierbarer
Anpressstempel, Erwärmungs- und Konsolidierungsrolle) wurden entwickelt und in
die Induktionsschweißanlage zur Herstellung von Metall/Faser-Kunststoff-Verbunden
integriert. Topografische Analysen mittels Rasterelektronenmikroskopie und
Laserprofilometrie zeigen einen großen Einfluss der Vorbehandlungsmethoden auf
die Oberflächenrauhigkeit. Zusätzlich ändert die Vorbehandlung die physikalischen
(Oberflächenenergie) und die chemischen Eigenschaften (Atomkonzentration). Die
Eigenschaften der Verbindungen wurden zuerst anhand von Zugscherprüfungen und
parallel durch Oberflächenanalysen untersucht. Die Ergebnisse dieser
Untersuchungen zeigen:
• Die Vorbehandlungsmethoden Korundstrahlen und Sauerbeizen führen bei
dem metallischen Fügepartner zu den höchsten Verbundfestigkeiten. Die
Atmosphären-Plasmareinigung des polymeren Fügepartners ergibt eine
Zunahme der Zugscherfestigkeit von ca. 10 % sowie auch eine Verkleinerung
des Vertrauensbereiches.
• Die Zugscherfestigkeit hängt vom Prozessdruck und damit vom Fließverhalten
des Polymers in der Fügezone ab.
• Die Orientierung der Prüfkraft relativ zur Faserorientierung hat keinen Einfluss
auf die Zugscherfestigkeit der eingesetzten faserverstärkten Materialien.
• Die Leinwand-Bindung, mit mehr polymerreichen Zonen, führt zu einem
geringen Anstieg der Zugscherfestigkeit im Vergleich zu einer Atlas 1/4-
Bindung. Die Gelege-Struktur ergibt durch Faserverschiebungen ähnliche
Festigkeiten wie die Leinwand-Bindung. Es zeigt sich, dass die
Verbundfestigkeit durch das Polymer bestimmt wird. • Die Zugscherfestigkeit gewinnt einen großen Anstieg durch eine zusätzliche
Polymerfolie in der Fügezone. Die Schliffbilder zeigen eine polymere
Zwischenschichtdicke von 5 bis 20 μm für AlMg3-CF/PA66.
• Durch den gezielten Einsatz verschiedener Vorbehandlungsmethoden
(Korundstrahlen mit zusätzlichem Polymer) kann die Zugscherfestigkeit auf bis
zu 14 MPa für AlMg3-CF/PA66-Verbunde und 18 MPa für DC01-CF/PEEKVerbunde
gegenüber dem unbehandelten Zustand verdoppelt werden. Weitere Untersuchungen an den Prozessparametern ergaben für DC01-CF/PEEKVerbunde,
dass folgende Einstellungen zu einer weiteren Steigerung der
Zugscherfestigkeit auf 19 MPa führen:
• Eine Starttemperatur des Anpresstempels von 370 °C.
• Eine Haltezeit von 7 Minuten.
• Eine Abkühlrate von 6 °C/min.
Für AlMg3-CF/PA66 zeigte sich, dass eine Anpresstemperatur von 10 °C zu einer
Zugscherfestigkeit von 14,5 MPa führt. Diese beiden Zugscherfestigkeiten sind
lediglich 10 – 15 % geringer als die unter optimalen Bedingungen hergestellten
Klebeverbindungen.
Erste Untersuchungen zeigen, dass bei galvanischer Korrosion von Metall/FKVVerbunden
eine schnelle Abnahme der Zugscherfestigkeit erfolgt. Hierfür wurden die
Proben drei Wochen in Wasser gelagert. Beim direkten Kontakt zwischen
Kohlenstofffaser und Aluminium erklärt sich dies durch Korrosion in der Fügezone.
Dabei sinken die Zugscherfestigkeiten der Proben bis auf 5 MPa. Bei Proben mit
einer Glasfaserlage als Isolationsschicht zeigen sich keine Korrosionsprodukte und
die Zugscherfestigkeit nimmt um 30 % bis auf 8 – 9 MPa ab.
Bei in Salzwasser gelagerten Proben ist die galvanische Korrosion deutlich stärker
ausgeprägt. Bereits nach einer Woche besitzen die acetongereinigten Proben mit
zusätzlichem Polymer lediglich eine Restzugscherfestigkeit von 3 bis 4 MPa. Die
korundgestrahlten Proben zeigen Korrosionsprodukte am Rande der Fügezone und
in der Fügezone, weisen aber dennoch eine Zugscherfestigkeit von ca. 10 MPa auf.
Die glasfaserverstärkten Proben zeigen weder Korrosionsprodukte noch eine
Abnahme der Zugscherfestigkeit. Dynamisch thermografische Analysen wurden in verschiedenen Umgebungsgasen
durchgeführt, um die Zersetzungstemperatur des faserverstärkten Polymers zu
bestimmen. Im Falle von CF/PA66 führte dies nicht zu einer Vergrößerung des
Prozessfensters, da die Zersetzung hauptsächlich thermisch und nicht thermooxidativ
ist. Die festgestellte Zersetzungstemperatur von CF/PEEK in Luft betrug
550 °C. Die Vergrößerung des Prozessfensters ist für CF/PA66 gering und zeigte
auch keinen Anstieg in der Zugscherfestigkeit nach dem Schweißen in Stickstoff.
Trotzdem hat das Induktionsschweißen unter Schutzgas ein großes Potential für
gesättigte Kohlenwasserstoffe wie z.B. glasfaserverstärktes Polypropylen. Hier wurde
die Zersetzungstemperatur von 230 °C in Luft auf 390 °C in Stickstoff erhöht.
Es wurde ein Demonstrator bestehend aus einem Aluminium-Profil und einer
CF/PA66-Platte hergestellt, womit gezeigt werden konnte, dass die erworbenen
Kenntnisse auch für die industrielle Anwendung umsetzbar sind. Mittels analytischer
Modelle und FE-Berechnungen wurde die induktive Erwärmung erfolgreich
nachgebildet.

Nanotechnology is now recognized as one of the most promising areas for technological
development in the 21st century. In materials research, the development of
polymer nanocomposites is rapidly emerging as a multidisciplinary research activity
whose results could widen the applications of polymers to the benefit of many different
industries. Nanocomposites are a new class of composites that are particle-filled
polymers for which at least one dimension of the dispersed particle is in the nanometer
range. In the related area polymer/clay nanocomposites have attracted considerable
interest because they often exhibit remarkable property improvements when
compared to virgin polymer or conventional micro- and macro- composites.
The present work addresses the toughening and reinforcement of thermoplastics via
a novel method which allows us to achieve micro- and nanocomposites. In this work
two matrices are used: amorphous polystyrene (PS) and semi-crystalline polyoxymethylene
(POM). Polyurethane (PU) was selected as the toughening agent for POM
and used in its latex form. It is noteworthy that the mean size of rubber latices is
closely matched with that of conventional toughening agents, impact modifiers.
Boehmite alumina and sodium fluorohectorite (FH) were used as reinforcements.
One of the criteria for selecting these fillers was that they are water swellable/
dispersible and thus their nanoscale dispersion can be achieved also in aqueous
polymer latex. A systematic study was performed on how to adapt discontinuousand
continuous manufacturing techniques for the related nanocomposites.
The dispersion of nanofillers was characterized by transmission, scanning electron
and atomic force microcopy (TEM, SEM and AFM respectively), X-ray diffraction
(XRD) techniques, and discussed. The crystallization of POM was studied by means
of differential scanning calorimetry and polarized light optical microscopy (DSC and
PLM, respectively). The mechanical and thermomechanical properties of the composites
were determined in uniaxial tensile, dynamic-mechanical thermal analysis
(DMTA), short-time creep tests, and thermogravimetric analysis (TGA).
PS composites were produced first by a discontinuous manufacturing technique,
whereby FH or alumina was incorporated in the PS matrix by melt blending with and
without latex precompounding of PS latex with the nanofiller. It was found that direct melt mixing (DM) of the nanofillers with PS resulted in micro-, whereas the latex mediated
pre-compounding (masterbatch technique, MB) in nanocomposites. FH was
not intercalated by PS when prepared by DM. On the other hand, FH was well dispersed
(mostly intercalated) in PS via the PS latex-mediated predispersion of FH following
the MB route. The nanocomposites produced by MB outperformed the DM
compounded microcomposites in respect to properties like stiffness, strength and
ductility based on dynamic-mechanical and static tensile tests. It was found that the
resistance to creep (summarized in master curves) of the nanocomposites were improved
compared to those of the microcomposites. Master curves (creep compliance
vs. time), constructed based on isothermal creep tests performed at different temperatures,
showed that the nanofiller reinforcement affects mostly the initial creep
compliance.
Next, ternary composites composed of POM, PU and boehmite alumina were produced
by melt blending with and without latex precompounding. Latex precompounding
served for the predispersion of the alumina particles. The related MB was produced
by mixing the PU latex with water dispersible boehmite alumina. The composites
produced by the MB technique outperformed the DM compounded composites in
respect to most of the thermal and mechanical characteristics.
Toughened and/or reinforced PS- and POM-based composites have been successfully
produced by a continuous extrusion technique, too. This technique resulted in
good dispersion of both nanofillers (boehmite) and impact modifier (PU). Compared
to the microcomposites obtained by conventional DM, the nanofiller dispersion became
finer and uniform when using the water-mediated predispersion. The resulting
structure markedly affected the mechanical properties (stiffness and creep resistance)
of the corresponding composites. The impact resistance of POM was highly
enhanced by the addition of PU rubber when manufactured by the continuous extrusion
manufacturing technique. This was traced to the dispersed PU particle size being
in the range required from conventional, impact modifiers.

In recent years the field of polymer tribology experienced a tremendous development
leading to an increased demand for highly sophisticated in-situ measurement methods.
Therefore, advanced measurement techniques were developed and established
in this study. Innovative approaches based on dynamic thermocouple, resistive electrical
conductivity, and confocal distance measurement methods were developed in
order to in-situ characterize both the temperature at sliding interfaces and real contact
area, and furthermore the thickness of transfer films. Although dynamic thermocouple
and real contact area measurement techniques were already used in similar
applications for metallic sliding pairs, comprehensive modifications were necessary to
meet the specific demands and characteristics of polymers and composites since
they have significantly different thermal conductivities and contact kinematics. By using
tribologically optimized PEEK compounds as reference a new measurement and
calculation model for the dynamic thermocouple method was set up. This method
allows the determination of hot spot temperatures for PEEK compounds, and it was
found that they can reach up to 1000 °C in case of short carbon fibers present in the
polymer. With regard to the non-isotropic characteristics of the polymer compound,
the contact situation between short carbon fibers and steel counterbody could be
successfully monitored by applying a resistive measurement method for the real contact
area determination. Temperature compensation approaches were investigated
for the transfer film layer thickness determination, resulting in in-situ measurements
with a resolution of ~0.1 μm. In addition to a successful implementation of the measurement
systems, failure mechanism processes were clarified for the PEEK compound
used. For the first time in polymer tribology the behavior of the most interesting
system parameters could be monitored simultaneously under increasing load
conditions. It showed an increasing friction coefficient, wear rate, transfer film layer
thickness, and specimen overall temperature when frictional energy exceeded the
thermal transport capabilities of the specimen. In contrast, the real contact area between
short carbon fibers and steel decreased due to the separation effect caused by
the transfer film layer. Since the sliding contact was more and more matrix dominated,
the hot spot temperatures on the fibers dropped, too. The results of this failure
mechanism investigation already demonstrate the opportunities which the new
measurement techniques provide for a deeper understanding of tribological processes,
enabling improvements in material composition and application design.

Sewn net-shape preform based composite manufacturing technology is widely
accepted in combination with liquid composite molding technologies for the
manufacturing of fiber reinforced polymer composites. The development of threedimensional
dry fibrous reinforcement structures containing desired fiber orientation
and volume fraction before the resin infusion is based on the predefined preforming
processes. Various preform manufacturing aspects influence the overall composite
manufacturing processes. Sewing technology used for the preform manufacturing
has number of challenges to overcome which includes consistency in preform quality,
composite quality, and composite mechanical properties.
Experimental studies are undertaken to investigate the influence of various sewing
parameters on the preform manufacturing processes, preform quality, and the fiber
reinforced polymer composite quality and properties. Sewing thread, sewing machine
parameters, shortcomings of sewing process, and remedies are explained according
to their importance during preforming and liquid composite molding. The stitches and
fiber free zone in the form of ellipse that are generated in the thickness direction were
investigated by evaluating the laminate micrographs. Correlation between ellipse
formation phenomenon, sewing thread, and sewing machine parameters is
established. A statistical tool, analysis of variance, was used to emphasize the major
preform processing factors influencing the preform imperfections.
For assessing the preform quality, the observations of sewing thread requirements
for preform and structural sewing were well documented during the experimental
studies and explained according to their significance in the composite processing.
Furthermore, selection criteria for sewing thread according to end application are
discussed in detail. Investigations on polyester sewing thread as a high speed
preform manufacturing element are also performed. Applicability of polyester sewing
thread for the preform sewing and challenges to be overcome for its extensive
utilization in the composite components are explained. Apart from this, influence of
physical structure of sewing thread on the laminate quality and properties are
explained and relationship between them is discussed in brief. Furthermore,
challenges caused due to applied spin-finishes and sizing and remedies for the same
are discussed. Sewing threads made of high performance fibers that are available in the market,
e.g., carbon, glass, and Zylon are studied for effect of thread material on through-thethickness
laminate properties. Threads made up of carbon or glass fibers are very
rigid and produces number of defects, which is a major cause of concern. Optimized
sewing procedure has been implemented to minimize the in-plane and through-thethickness
imperfections and to improve mechanical properties and surface
characteristics of composite laminate.
Preform sewing process and final ready to impregnate preforms were analyzed for
quality appearance. The sewing defects and their influence on composite structure
are monitored. Preform compressibility before and after the sewing operations are
intensively studied and correlation with sewing parameters is developed. Influence of
sewing process parameters on the warpage and change in preform area weight are
also explained in detail. Results of analytical experiments can help to improve further
exploitation of sewn preforms for composite manufacturing and overall preform and
laminate quality.

Induction welding is a technique for joining of thermoplastic composites. An alternating
electromagnetic field is used for contact-free and fast heating of the parts to be
welded. In case of a suitable reinforcement structure heat generation occurs directly
in the laminate with complete heating in thickness direction in the vicinity of the coil.
The resulting temperature field is influenced by the distance to the induction coil with
decreasing temperature for increasing distance. Consequently, the surface facing the
inductor yields the highest, the opposite surface the lowest temperature.
The temperature field described significantly complicates the welding process. Due to
complete heating the laminate has to be loaded with pressure in order to prevent delamination,
which requires the usage of complex and expensive welding tools. Additionally,
the temperature difference between the inductor and the opposite side may
be greater than the processing window, which is determined by the properties of the
matrix polymer.
The induction welding process is influenced by numerous parameters. Due to complexity
process development is mainly based on experimental studies. The investigation
of parameter influences and interactions is cumbersome and the measurement
of quality relevant parameters, especially in the bondline, is difficult. Process simulation
can reduce the effort of parameter studies and contribute to further analysis of
the induction welding process.
The objective of this work is the development of a process variant of induction welding
preventing complete heating of the laminate in thickness direction. For optimal
welding the bondline has to reach the welding temperature whereas the other domains
should remain below the melting temperature of the matrix polymer.
For control of the temperature distribution localized cooling by an impinging jet of
compressed air was implemented. The effect was assessed by static heating experiments
with carbon fiber reinforced polyetheretherketone (CF/PEEK) and polyphenylenesulfide
(CF/PPS).
The application of localized cooling could influence the temperature distribution in
thickness direction of the laminate, according to the specifications of the welding
process. The temperature maximum was shifted from the inductor to the opposite side. This enables heating of the laminate to welding temperature in the bondline and
concurrently preventing melting and effects connected to this on the outer surface.
Inductive heating and the process variant with localized cooling were implemented in
three-dimensional finite-element process models. For that purpose, the finiteelement-
software Comsol Multiphysics 4.1 was used for the development of fully
coupled electromagnetic-thermal models which have been validated experimentally.
A sensitivity analysis for determination of different processing parameters of inductive
heating was conducted. The coil current, field frequency, and heat capacity were
identified as significant parameters. The cooling effect of the impinging jets was estimated
by appropriate convection coefficients.
For transfer of the developed process variant to the continuous induction welding
process, a process model was created. It represents a single overlap joint with continuous
feed. With the help of process modeling a parameter set for welding of
CF/PEEK was determined and used for joining of specimens. In doing so, the desired
temperature field was achieved and melting of the outer layers could be prevented.

Im Zuge der steigenden Anzahl von Einsatzmöglichkeiten der
Faserverbundwerkstoffe in den verschiedensten Industriebereichen spielt die
Entwicklung bzw. Weiterentwicklung neuer und effektiverer Verarbeitungstechniken
eine bedeutende Rolle.
Dabei findet derzeit das Harzinjektionsverfahren (LCM) ausschließlich für kleinere bis
mittlere Stückzahlen seinen Einsatz. Aufgrund der sehr großen Stückzahlen im
Automobilbereich, ist dieses Verfahren hier zurzeit weniger interessant. Daher
werden große Anstrengungen unternommen, das Harzinjektionsverfahren besonders
für solche Bauteile attraktiver zu machen, die gegenwärtig mit Hilfe des Prepreg-
Verfahrens hergestellt werden. Dabei spielt die Reduktion der hier vergleichsweise
hohen Zykluszeit eine tragende Rolle. Die Dauer eines Zyklus wird hierbei
hauptsächlich durch die Vorbereitung und Herstellung der Verstärkungsstruktur
(Preform) sowie durch die Bestückung des Werkzeuges bestimmt. Diese so
genannte Preform-Technik weist daher ein sehr großes Entwicklungspotential auf,
mit dem Ziel, solche Verstärkungsstrukturen herzustellen, die nach der Injektion
keine Nacharbeit erfordern. Solche Strukturen werden auch als „net shape, ready-toimpregnate“-
Preform bezeichnet. Die hierfür notwendigen Techniken stammen
vornehmend aus der Textilindustrie, wie z.B. die direkte Preformtechnik, das Nähen
oder Kleben (Binder-Technik).
Ziel der vorliegenden Dissertation ist es, die Möglichkeiten der Nähtechnik bezogen
auf die Herstellung der Preforms zu untersuchen. Hierfür werden die verschiedenen
Naht- und Verbindungsarten hinsichtlich ihres Einsatzes in der Preformtechnik, wie
die Fixier- und Positionier-, die Füge- oder Verbindungsnaht und die Montagenaht,
untersucht.
Im Rahmen dieser Arbeit wurde zunächst innerhalb einer Studie zur „net shape“-
Preformtechnik eine Versteifungsstruktur entwickelt und hergestellt. Diese Struktur
soll dabei der Veranschaulichung der Möglichkeiten und Einsatzbereiche der
Nähtechnik bei der Preformtechnologie dienen. Zudem kann so ein mehrstufiger
Preformherstellungsprozess demonstriert werden. Ferner zeigt diese Studie, dass
ein hochgradiger, automatisierter Prozess, welcher zudem eine durchgängige
Qualitätskontrolle ermöglicht, realisiert werden konnte. Als ein weiterer Schritt wurde ein Prozess zur Herstellung eine dreidimensionalen
Preform, der die Anwendung verschiedener thermoplastischer,
niedrigtemperaturschmelzender Nähgarne zulässt, ausgearbeitet. Hierbei wurden die
Vorteile der Näh- und der Binder-Technologie miteinander verbunden. Außerdem
konnte durch die bereits formstabile und imprägnierungsfertige Preformstruktur, die
Bestückung des Werkzeuges wesentlich vereinfacht werden. Um die mechanischen
Eigenschaften der Preforms bestimmen zu können, wurden quantitative
Messmethoden erarbeitet. Hierdurch konnten anschließend die Einflüsse der
Orientierung sowie der Stichdichte ermittelt werden. Zudem wurden die folgenden
drei grundlegenden Eigenschaften untersucht: die spezifische Biegesteifigkeit, der so
genannte Rückspringwinkel sowie die Rückstellkraft nach dem Thermoformen
hinsichtlich der verschiedenen Nähtypen.
Um dies zu ergänzen, wurden weiterführende Untersuchungen zu den
Materialeigenschaften der Nähfäden, die bei der dreidimensionalen Preformtechnik
eingesetzt werden können, durchgeführt. Dabei ist neben der niedrigen
Schmelztemperatur die vollständige Auflösbarkeit der Nähgarne in den ungesättigten
Polyester- und Epoxidharzen besonders wichtig. Auf Grund dieser vollständigen
Auflösung der Fäden in der Matrix können die Stichlöcher wieder vollkommen
verschlossen werden. Dadurch kann eine Reduktion des Einflusses solcher
Stichlöcher auf die mechanischen Eigenschaften des Faserverbundwerkstoffes
erreicht werden. Mit Hilfe dieser Untersuchungen wurden schließlich zwei polymere
Nähgarne als vielversprechend beurteilt. Diese weisen eine Schmelztemperatur von
weniger als 100 °C sowie eine gute Lösbarkeit, besonders im Harzsystem RTM 6,
auf.
In der Preformtechnik werden die Nähte nicht nur als Positionier- oder Montagenaht
eingesetzt, sondern können in einer Struktur als auch als Verstärkungselement, eine
so genannte Verstärkungsnaht, verwendet werden. Der Zweck einer solchen Naht ist
die interlaminare Verstärkung von monolitischen oder Sandwichstrukturen. Zudem
besteht die Möglichkeit, diese zur Fixierung von metallischen Funktionselementen
(Inserts) in den Faserverbundwerkstoff zu benutzen. Hinsichtlich diese Möglichkeiten
wurden im Rahmen dieser Arbeit erfolgreich Untersuchung durchgeführt. Dabei
wiesen die eingenähten Krafteinleitungselemente in durchgeführten statischen
Zugversuchen eine annähernd 200 % höhere maximale Zugkraft verglichen mit
entsprechenden Elementen (BigHead®), die nicht durch eine Naht fixiert wurden. Weitere Untersuchungen zeigten auch, dass eine doppelte Naht nicht eine
proportionale Verdoppelung der maximal erreichbaren Zugkraft bewirkt. Der Grund
hierfür liegt an einer partiellen Zerstörung des vorhandenen Nähgarns der ersten
Naht begründet durch den doppelten Einstich in die bereits bestehenden Löcher
beim mehrmaligen Durchlaufen der Nadel. Der größte Verstärkungseffekt konnte
schließlich bei der interlaminaren Einbettung und der Vernähung des Insert erreicht
werden. In diesem Fall kann eine Delamination, wie sie bei lediglich interlaminar
eingebetteten Inserts auftritt, verhindert werden.
Zusätzlich wurden statische Scherversuche durchgeführt, um auch in diesem
Belastungsfall die Versagensart zu untersuchen. Dabei stellte sich heraus, dass nicht
die Nähte sondern der Insert versagte. Auf Grund des Materialbruchs des Inserts,
sowohl in Zug- als auch in Scherversuchen, wurde in einem weiteren Schritt ein
optimiertes Insert entwickelt. Bei diesem wurde der Sockel in soweit modifiziert, dass
die maximale Versagenslast des Nähgarns ermittelt werden konnte. Dabei stellte
sich heraus, dass Glas-, Kohlenstoff- und Aramidfasern sich nur bedingt als
Verstärkungsgarn zur Fixierung von Inserts eignen. Im Gegensatz dazu sind die
Polyestergarne als ausreichende Verstärkung gut geeignet. Weitere Vorteile des
Polyestergarns sind die niedrigeren Kosten sowie die gute Vernähbarkeit.
Anschließend wurde eine solche Verbindung des Inserts mit einem
Faserverbundwerkstoff mit Hilfe der Finite-Elemente-Methode (FEM) simuliert. Dabei
zeigte sich eine gute Übereinstimmung der simulierten Ergebnisse mit denen aus
dem statischen Zugversuch mit dem weiterentwickelten Insert.
Auf Grund der elektrischen Leitfähigkeit von Kohlenstofffasern, können Fäden aus
diesem Material auch als Sensoren zur Überwachung einer Struktur oder Verbindung
eingesetzt werden. Hierfür wurden ebenfalls Untersuchungen durchgeführt. Dabei
konnte mit Hilfe der Änderung des elektrischen Widerstandes auf Schädigungen der
Fasern geschlossen werden. Somit können nicht nur das Bestehen einer
Schädigung, sondern auch der annähernde Ort ermittelt werden. Die
Untersuchungen zeigten somit, dass die Kohlenstofffasern nicht lediglich als
Verstärkung sondern auch als Überwachungssensor bei einem eingebetteten Insert
dienen können.
Im Rahmen aller Untersuchungen konnte das große und vielversprechende Potential
der Nähtechnik bei der Herstellung von Preform-Bauteilen aufgezeigt sowie ein
Einblick in einige von vielen Anwendungsmöglichkeiten gegeben werden.

Unidirectional (UD) composites are the most competitive materials for the production
of high-end structures. Their field of application spreads from the aerospace up to
automotive and general industry sector. Typical examples of components made of
unidirectional reinforced composite materials are rocket motor cases, drive shafts or
pressure vessels for hydrogen storage. The filament winding technology, the pultrusion
process and the tape placement are processes suitable for the manufacturing
using UD semi-finished products. The demand for parts made of UD composites is
constantly increasing over the last years. A key feature for the success of this technology
is the improvement of the manufacturing procedure.
Impregnation is one of the most important steps in the manufacturing process. During
this step the dry continuous fibers are combined with the liquid matrix in order to create
a fully impregnated semi-finished product. The properties of the impregnated roving
have a major effect on the laminate quality, and the efficient processing of the
liquid matrix has a big influence on the manufacturing costs.
The present work is related to the development of a new method for the impregnation
of carbon fiber rovings with thermoset resin. The developed impregnation unit consists
of a sinusoidal cavity without any moving parts. The unit in combination with an
automated resin mixing-dosing system allows complete wet-out of the fibers, precise
calibration of the resin fraction, and stable processing conditions.
The thesis focuses on the modeling of the impregnation process. Mathematical expressions
for the fiber compaction, the gradual increase of the roving tension, the
static pressure, the capillarity inside the filaments of the roving, and the fiber permeation
are presented, discussed, and experimentally verified. These expressions were
implemented in a modeling algorithm. The model takes into account all the relevant
material and process parameters. An experimental set-up based on the filament
winding process was used for the validation of the model. Trials under different conditions
have been performed. The results proved that the model can accurately simulate
the impregnation process. The good impregnation degree of the wound samples
confirmed the efficiency of the developed impregnation unit. A techno economical
analysis has proved that the developed system will result to the reduction of the
manufacturing costs and to the increase of the productivity.

Epoxy resins have achieved acceptance as adhesives, coatings, and potting compounds,
but their main application is as matrix to produce reinforced composites.
However, their usefulness in this field still limited due to their brittle nature. Some
studies have been done to increase the toughness of epoxy composites, of which the
most successful one is the modification of the polymer matrix with a second toughening
phase.
Resin Transfer Molding (RTM) is one of the most important technologies to manufacture
fiber reinforced composites. In the last decade it has experimented new impulse,
due to its favorable application to produce large surface composites with good technical
properties and at relative low cost.
This research work focuses on the development of novel modified epoxy matrices,
with enhanced mechanical and thermal properties, suitable to be processed by resin
transfer molding technology, to manufacture Glass Fiber Reinforced Composites
(GFRC’s) with improved performance in comparison to the commercially available
ones.
In the first stage of the project, a neat epoxy resin (EP) was modified using two different
nano-sized ceramics: silicium dioxide (SiO2) and zirconium dioxide (ZrO2); and
micro-sized particles of silicone rubber (SR) as second filler. Series of nanocomposites
and hybrid modified epoxy resins were obtained by systematic variation of filler
contents. The rheology and curing process of the modified epoxy resins were determined
in order to define their aptness to be processed by RTM. The resulting matrices
were extensively characterized qualitatively and quantitatively to precise the effect
of each filler on the polymer properties.
It was shown that the nanoparticles confer better mechanical properties to the epoxy
resin, including modulus and toughness. It was possible to improve simultaneously
the tensile modulus and toughness of the epoxy matrix in more than 30 % and 50 %
respectively, only by using 8 vol.-% nano-SiO2 as filler. A similar performance was
obtained by nanocomposites containing zirconia. The epoxy matrix modified with 8 vol.-% ZrO2 recorded tensile modulus and toughness improved up to 36% and 45%
respectively regarding EP.
On the other hand, the addition of silicone rubber to EP and nanocomposites results
in a superior toughness but has a slightly negative effect on modulus and strength.
The addition of 3 vol.-% SR to the neat epoxy and nanocomposites increases their
toughness between 1.5 and 2.5 fold; but implies also a reduction in their tensile modulus
and strength in range 5-10%. Therefore, when the right proportion of nanoceramic
and rubber were added to the epoxy resin, hybrid epoxy matrices with fracture
toughness 3 fold higher than EP but also with up to 20% improved modulus were
obtained.
Widespread investigations were carried out to define the structural mechanisms responsible
for these improvements. It was stated, that each type of filler induces specific
energy dissipating mechanisms during the mechanical loading and fracture
processes, which are closely related to their nature, morphology and of course to
their bonding with the epoxy matrix. When both nanoceramic and silicone rubber are
involved in the epoxy formulation, a superposition of their corresponding energy release
mechanisms is generated, which provides the matrix with an unusual properties
balance.
From the modified matrices glass fiber reinforced RTM-plates were produced. The
structure of the obtained composites was microscopically analyzed to determine their
impregnation quality. In all cases composites with no structural defects (i.e. voids,
delaminations) and good superficial finish were reached. The composites were also
properly characterized. As expected the final performance of the GFRCs is strongly
determined by the matrix properties. Thus, the enhancement reached by epoxy matrices
is translated into better GFRC´s macroscopical properties. Composites with up
to 15% enhanced strength and toughness improved up to 50%, were obtained from
the modified epoxy matrices.

The aim of this study is to describe the consolidation in thermoplastic tape placement
process to obtain high quality structure, making the process viable for automotive
and aerospace industrial applications. The major barrier in this technique is very
short residence time of material under the consolidation roller to accomplished complete
polymer diffusion in the bonded region. Hence investigation is performed to find
out the optimize manufacturing parameters by extensive material, process, product
testing and through process simulation.
Temperature distribution and convective heat transfer under the hot gas torch is experimentally
mapped out. Bonding process inside the laminate is the combine effect
of layers (tapes) intimate contact Dic development and resulting polymer diffusion Dh
at these contacted sections. Three energy levels are identified based on the process
velocity and hot gas flow combinations. For the low energy parameter combinations,
the energy input to the incoming tape and substrate material is limited and result in
incomplete intimate contact which restricts the bonding process. On other hand high
energy input although could increase the bonding degree Db even up to the 97%, but
also activate the thermal degradation phenomena. It is found out that the rate of polymer
healing (diffusion) and polymer crosslinking follows the Arrhenius laws with the
activation energies of 43 KJ/mol and 276 KJ/mol. The polymer crosslinking at high
temperature exposure hinder the polymer diffusion process and reduces the strength
development. So the parameters combination at intermediate energy level provides
the opportunity of continuous interlaminar strength improvement through out the layup
process.
Deformation of tape edges is identified as the dictating factor for the laminate’s transverse
strength. Tape placement with slight overlap reinforced the transverse joint by
more 10 % as compared to pure matrix joint. Finally the simulation tool developed in
this research work is used for identifying the existing limitation to achieve full consolidation.
A parameter study shows that extended consolidation either by mean of additional
pass or by increasing consolidation length widens the high strength (over 90%)
bonding degree Db contour. Thus high lay-up velocity (up to 7 m/min) is viable for industrial
production rate.

The broad engineering applications of polymers and composites have become the
state of the art due to their numerous advantages over metals and alloys, such as
lightweight, easy processing and manufacturing, as well as acceptable mechanical
properties. However, a general deficiency of thermoplastics is their relatively poor
creep resistance, impairing service durability and safety, which is a significant barrier
to further their potential applications. In recent years, polymer nanocomposites have
been increasingly focused as a novel field in materials science. There are still many
scientific questions concerning these materials leading to the optimal property
combinations. The major task of the current work is to study the improved creep
resistance of thermoplastics filled with various nanoparticles and multi-walled carbon
nanotubes.
A systematic study of three different nanocomposite systems by means of
experimental observation and modeling and prediction was carried out. In the first
part, a nanoparticle/PA system was prepared to undergo creep tests under different
stress levels (20, 30, 40 MPa) at various temperatures (23, 50, 80 °C). The aim was
to understand the effect of different nanoparticles on creep performance. 1 vol. % of
300 nm and 21 nm TiO2 nanoparticles and nanoclay was considered. Surface
modified 21 nm TiO2 particles were also investigated. Static tensile tests were
conducted at those temperatures accordingly. It was found that creep resistance was
significantly enhanced to different degrees by the nanoparticles, without sacrificing
static tensile properties. Creep was characterized by isochronous stress-strain curves,
creep rate, and creep compliance under different temperatures and stress levels.
Orientational hardening, as well as thermally and stress activated processes were
briefly introduced to further understanding of the creep mechanisms of these
nanocomposites. The second material system was PP filled with 1 vol. % 300 nm and 21 nm TiO2
nanoparticles, which was used to obtain more information about the effect of particle
size on creep behavior based on another matrix material with much lower Tg. It was
found especially that small nanoparticles could significantly improve creep resistance.
Additionally, creep lifetime under high stress levels was noticeably extended by
smaller nanoparticles. The improvement in creep resistance was attributed to a very
dense network formed by the small particles that effectively restricted the mobility of
polymer chains. Changes in the spherulite morphology and crystallinity in specimens
before and after creep tests confirmed this explanation.
In the third material system, the objective was to explore the creep behavior of PP
reinforced with multi-walled carbon nanotubes. Short and long aspect ratio nanotubes
with 1 vol. % were used. It was found that nanotubes markedly improved the creep
resistance of the matrix, with reduced creep deformation and rate. In addition, the
creep lifetime of the composites was dramatically extended by 1,000 % at elevated
temperatures. This enhancement contributed to efficient load transfer between
carbon nanotubes and surrounding polymer chains.
Finally, a modeling analysis and prediction of long-term creep behaviors presented a
comprehensive understanding of creep in the materials studied here. Both the
Burgers model and Findley power law were applied to satisfactorily simulate the
experimental data. The parameter analysis based on Burgers model provided an
explanation of structure-to-property relationships. Due to their intrinsic difference, the
power law was more capable of predicting long-term behaviors than Burgers model.
The time-temperature-stress superposition principle was adopted to predict long-term
creep performance based on the short-term experimental data, to make it possible to
forecast the future performance of materials.

In recent years, nanofiller-reinforced polymer composites have attracted considerable
interest from numerous researchers, since they can offer unique mechanical,
electrical, optical and thermal properties compared to the conventional polymer
composites filled with micron-sized particles or short fibers. With this background, the
main objective of the present work was to investigate the various mechanical
properties of polymer matrices filled with different inorganic rigid nanofillers, including
SiOB2B, TiOB2B, AlB2BOB3B and multi-walled carbon nanotubes (MWNT). Further, special
attention was paid to the fracture behaviours of the polymer nanocomposites. The
polymer matrices used in this work contained two types of epoxy resin (cycloaliphatic
and bisphenol-F) and two types of thermoplastic polymer (polyamide 66 and isotactic
polypropylene).
The epoxy-based nanocomposites (filled with nano-SiOB2B) were formed in situ by a
special sol-gel technique supplied by nanoresins AG. Excellent nanoparticle
dispersion was achieved even at rather high particle loading. The almost
homogeneously distributed nanoparticles can improve the elastic modulus and
fracture toughness (characterized by KBICB and GBICB) simultaneously. According to
dynamic mechanical and thermal analysis (DMTA), the nanosilica particles in epoxy
resins possessed considerable "effective volume fraction" in comparison with their
actual volume fraction, due to the presence of the interphase. Moreover, AFM and
high-resolution SEM observations also suggested that the nanosilica particles were
coated with a polymer layer and therefore a core-shell structure of particle-matrix was
expected. Furthermore, based on SEM fractography, several toughening
mechanisms were considered to be responsible for the improvement in toughness,
which included crack deflection, crack pinning/bowing and plastic deformation of
matrix induced by nanoparticles.
The PA66 or iPP-based nanocomposites were fabricated by a conventional meltextrusion
technique. Here, the nanofiller content was set constant as 1 vol.%. Relatively good particle dispersion was found, though some small aggregates still
existed. The elastic modulus of both PA66 and iPP was moderately improved after
incorporation of the nanofillers. The fracture behaviours of these materials were
characterized by an essential work fracture (EWF) approach. In the case of PA66
system, the EWF experiments were carried out over a broad temperature range
(23~120 °C). It was found that the EWF parameters exhibited high temperature
dependence. At most testing temperatures, a small amount of nanoparticles could
produce obvious toughening effects at the cost of reduction in plastic deformation of
the matrix. In light of SEM fractographs and crack opening tip (COD) analysis, the
crack blunting induced by nanoparticles might be the major source of this toughening.
The fracture behaviours of PP filled with MWNTs were investigated over a broad
temperature range (-196~80 °C) in terms of notched impact resistance. It was found
that MWNTs could enhance the notched impact resistance of PP matrix significantly
once the testing temperature was higher than the glass transition temperature (TBgB) of
neat PP. At the relevant temperature range, the longer the MWNTs, the better was
the impact resistance. SEM observation revealed three failure modes of nanotubes:
nanotube bridging, debonding/pullout and fracture. All of them would contribute to
impact toughness to a degree. Moreover, the nanotube fracture was considered as
the major failure mode. In addition, the smaller spherulites induced by the nanotubes
would also benefit toughness.

In recent years the consumption of polymer based composites in many engineering
fields where friction and wear are critical issues has increased enormously. Satisfying
the growing industrial needs can be successful only if the costly, labor-intensive and
time-consuming cycle of manufacturing, followed by testing, and additionally followed
by further trial-and-error compounding is reduced or even avoided. Therefore, the
objective is to get in advance as much fundamental understanding as possible of the
interaction between various composite components and that of the composite against
its counterface. Sliding wear of polymers and polymer composites involves very
complex and highly nonlinear processes. Consequently, to develop analytical models
for the simulation of the sliding wear behavior of these materials is extremely difficult
or even impossible. It necessitates simplifying hypotheses and thus compromising
accuracy. An alternative way, discussed in this work, is an artificial neural network
based modeling. The principal benefit of artificial neural networks (ANNs) is their ability
to learn patterns through a training experience from experimentally generated data
using self-organizing capabilities.
Initially, the potential of using ANNs for the prediction of friction and wear properties
of polymers and polymer composites was explored using already published friction
and wear data of 101 independent fretting wear tests of polyamide 46 (PA 46) composites.
For comparison, ANNs were also applied to model the mechanical properties
of polymer composites using a commercial data bank of 93 pairs of independent Izod
impact, tension and bending tests of polyamide 66 (PA 66) composites. Different
stages in the development of ANN models such as selection of optimum network
configuration, multi-dimensional modeling, training and testing of the network were
addressed at length. The results of neural network predictions appeared viable and
very promising for their application in the field of tribology.
A case example was subsequently presented to model the sliding friction and wear
properties of polymer composites by using newly measured datasets of polyphenylene
sulfide (PPS) matrix composites. The composites were prepared by twinscrew
extrusion and injection molding. The dataset investigated was generated from
pin-on-disc testing in dry sliding conditions under various contact pressures and sliding speeds. Initially the focus was placed on exploring the possible synergistic effects
between traditional reinforcements and particulate fillers, with special emphasis on
sub-micro TiO2 particles (300 nm average diameter) and short carbon fibers (SCFs).
Subsequently, the lubricating contributions of graphite (Gr) and polytetrafluoroethylene
(PTFE) in these multiphase materials were also studied. ANNs were trained
using a conjugate gradient with Powell/Beale restarts (CGB) algorithm as well as a
variable learning rate backpropagation (GDX) algorithm in order to learn compositionproperty
relationships between the inputs and outputs of the system. Likewise, the
influence of the operating parameters (contact pressure (p) and sliding speed (v))
was also examined. The incorporation of short carbon fibers and sub-micro TiO2
particles resulted in both a lower friction and a great improvement in the wear resistance
of the PPS composites within the low and medium pv-range. The mechanical
characterization and surface analysis after wear testing revealed that this beneficial
tribological performance could be explained by the following phenomena: (i)
enhanced mechanical properties through the inclusion of short carbon fibers, (ii)
favorable protection of the short carbon fibers by the sub-micro particles diminishing
fiber breakage and removal, (iii) self-repairing effects with the sub-micro particles, (iv)
formation of quasi-spherical transfer particles free to roll at the tribological contact.
Still, in the high pv-range stick-slip sliding motion was observed with these hybrid
materials. The adverse stick-slip behavior could be effectively eliminated through the
additional inclusion of solid lubricant reservoirs (Gr and PTFE), analogous to the
lubricants used in real ball bearings. Likewise, solid lubricants improved the wear resistance
of the multiphase system PPS/SCF/TiO2 in the high pv-range (≥ 9 MPa·m/s).
Yet, their positive effect, especially that of graphite, was limited up to certain volume
fraction and loading conditions. The optimum results were obtained by blending
comparatively low amounts of Gr and PTFE (≈ 5 vol.% from each additive). An introduction
of softer sub-micro particles did not bring the desired ball bearing effect and
fiber protection. The ANN prediction profiles for PPS tribo-compounds exhibited very
good or even perfect agreement with the measured results demonstrating that the
target of achieving a well trained network was reached. The results of employing a
validation test dataset indicated that the trained neural network acquired enough
generalization capability to extend what it has learned about the training patterns to
data that it has not seen before from the same knowledge domain. Optimal brain surgeon (OBS) algorithm was employed to perform pruning of the network
topology by eliminating non-useful weights and bias in order to determine if the
performance of the pruned network was better than the fully-connected network.
Pruning resulted in accuracy gains over the fully-connected network, but induced
higher computational cost in coding the data in the required format. Within an importance
analysis, the sensitivity of the network response variable (frictional coefficient
or specific wear rate) to characteristic mechanical and thermo-mechanical input variables
was examined. The goal was to study the relationships between the diverse
input variables and the characteristic tribological parameters for a better understanding
of the sliding wear process with these materials. Finally, it was demonstrated that
the well-trained networks might be applied for visualization what will happen if a certain
filler is introduced into a composite, or what the impacts of the testing conditions
on the frictional coefficient and specific wear rate are. In this way, they might be a
helpful tool for design engineers and materials experts to explore materials and to
make reasoned selection and substitution decisions early in the design phase, when
they incur least cost.

Thermoplastic polymer-polymer composites consist of a polymeric matrix and a
polymeric reinforcement. The combination of these materials offers outstanding
mechanical properties at lower weight than standard fiber reinforced materials.
Furthermore, when both polymeric components originate from the same family or,
ideally, from the same polymer, their sustainability degree is higher than standard
fiber reinforced composites.
A challenge of polymer-polymer composites is the subsequent processing of their
semi-finished materials by heating techniques. Since the fibers are made of meltable
thermoplastic, the reinforcing fiber structure might be lost during the heating process.
Hence, the mechanical properties of an overheated polymer-polymer composite
would decline, and finally, they would be even lower than the neat matrix. A decrease
of process temperature to manage the heating challenge is not reasonable since the
cycle time would be increased at the same time. Therefore, this work pursues the
adaption of a fast and selective heating method on the use with polymer-polymer
composites. Inductively activatable particles, so-called susceptors, were distributed in
the matrix to evoke a local heating in the matrix when being exposed to an
alternating magnetic field. In this way, the energy input to the fibers is limited.
The experimental series revealed the induction particle heating effect to be mainly
related to susceptor material, susceptor fraction, susceptor distribution as well as
magnetic field strength, coupling distance, and heating time. A proper heating was
achieved with ferromagnetic particles at a filler content of only 5 wt-% in HDPE as
well as with its respective polymer fiber reinforced composites. The study included
the analysis of susceptor impact on mechanical and thermal matrix properties as well
as a degradation evaluation. The susceptors were identified to have only a marginal
impact on matrix properties. Furthermore, a semi-empiric simulation of the particle
induction heating was applied, which served for the investigation of intrinsic melting
processes.
The achieved results, the experimental as well as the analytic study, were
successfully adapted to a thermoforming process with a polymer-polymer material,
which had been preheated by means of particle induction.

The detection and characterisation of undesired lead structures on shaft surfaces is a concern in production and quality control of rotary shaft lip-type sealing systems. The potential lead structures are generally divided into macro and micro lead based on their characteristics and formation. Macro lead measurement methods exist and are widely applied. This work describes a method to characterise micro lead on ground shaft surfaces. Micro lead is known as the deviation of main orientation of the ground micro texture from circumferential direction. Assessing the orientation of microscopic structures with arc minute accuracy with regard to circumferential direction requires exact knowledge of both the shaft’s orientation and the direction of surface texture. The shaft’s circumferential direction is found by calibration. Measuring systems and calibration procedures capable of calibrating shaft axis orientation with high accuracy and low uncertainty are described. The measuring systems employ areal-topographic measuring instruments suited for evaluating texture orientation. A dedicated evaluation scheme for texture orientation is based on the Radon transform of these topographies and parametrised for the application. Combining the calibration of circumferential direction with the evaluation of texture orientation the method enables the measurement of micro lead on ground shaft surfaces.

The main goal of this work was the study of the applicability of a polymer film heat exchanger concept for the applications in the chemical industry, such as the condensation of organic solvents. The polymer film heat exchanger investigated is a plate heat exchanger with very thin (0.025 – 0.1 mm) plates or films, which separate the fluids and enable the heat transfer. After a successful application of this concept to seawater desalination in a previous work, a further step is in chemical engineering, where the good chemical resistance of polymers in aggressive fluids is the challenge.
Two approaches were performed in this work. The first one was experimental and included the study of the chemical and mechanical resistance of preselected films, made of polymer materials, such as polyimide (PI), polyethylene terephthalate (PET) and polytetrafluoroethylene (PTFE). To simulate realistic operating conditions in a heat exchanger the films were exposed to a combined thermal (up to 90°C) and mechanical pressure loads (4-6 bar) with permanent contact with the relevant organic solvents, such as toluene, hexane, heptane and tetrahydrofuran (THF). Furthermore, a lab-scale apparatus and a full-scale demonstrator were manufactured in cooperation with two industrial partners. These were used for the investigation of the heat transfer performance for operating modes with and without phase change.
In addition to the experimental work, a coupled finite element –computational fluid dynamics (FEM-CFD)-model was developed, based on the fluid-structure-interaction (FSI). Two major tasks had to be solved here. The first one was the modelling of the condensation process, based on available mathematical models and energy balances. The second one was the consideration of the partially reversible deformation of the used film during operation. Since this deformation changes the geometry of the fluid channels also has an influence on the overall performance of the apparatus, a coupled FEM-CFD model was developed.
During the experimental study of the chemical resistance of the films, the PTFE film showed the best performance, and hence can be used for all four tested solvents. For the polyimide film, failures while exposed to THF were observed, and the PET film can only be used with water and hexane. With the used lab-scale heat exchanger and the full-scale demonstrator competitive overall heat transfer coefficients between 270 W/m²K and 700 W/m²K could be reached for the liquid-liquid (water-water, water-hexane) operation mode without phase change. For the condensation process, overall heat transfer coefficients of up to 1700/m²K could be obtained.
The numerical approach led to a well-functioning coupled model in a very small scale (1 cm²). An upscale, however, failed due to enormous hardware resources necessary required for the simulation of the entire full-scale demonstrator. The main reason for this is the very low thickness of the films, which leads to tiny mesh element sizes (<0.05 mm) necessary to model the deformation of the film. The modelling of the liquid-liquid heat transfer provided an acceptable accuracy (approx. 10%), but at very low rates the deviations were then higher (over 30%). The results of the condensation modelling were ambivalent. One the one hand a physically plausible model was developed, which could map the entire condensation process. On the other hand, the corresponding energy balance revealed major inaccuracy and hence could not be used for the determination of the overall heat transfer and showed the current limits of the FEM-CFD approach.

This thesis investigates the electromechanic coupling of dielectric elastomers for the static and dynamic case by numerical simulations. To this end, the fundamental equations of the coupled field problem are introduced and the discretisation procedure for the numerical implementation is described. Furthermore, a three field formulation is proposed and implemented to treat the nearly incompressible behaviour of the elastomer. Because of the reduced electric permittivity of the material, very high electric fields are required for actuation purposes. To improve the electromechanic coupling a heterogeneous microstructure consisting of an elastomer matrix with barium titanate inclusions is proposed and studied.

This work presents a framework for the computation of complex geometries containing intersections of multiple patches with Reissner-Mindlin shell elements. The main objective is to provide an isogeometric finite element implementation which neither requires drilling rotation stabilization, nor user interaction to quantify the number of rotational degrees of freedom for every node. For this purpose, the following set of methods is presented. Control points with corresponding physical location are assigned to one common node for the finite element solution. A nodal basis system in every control point is defined, which ensures an exact interpolation of the director vector throughout the whole domain. A distinction criterion for the automatic quantification of rotational degrees of freedom for every node is presented. An isogeometric Reissner-Mindlin shell formulation is enhanced to handle geometries with kinks and allowing for arbitrary intersections of patches. The parametrization of adjacent patches along the interface has to be conforming. The shell formulation is derived from the continuum theory and uses a rotational update scheme for the current director vector. The nonlinear kinematic allows the computation of large deformations and large rotations. Two concepts for the description of rotations are presented. The first one uses an interpolation which is commonly used in standard Lagrange-based shell element formulations. The second scheme uses a more elaborate concept proposed by the authors in prior work, which increases the accuracy for arbitrary curved geometries. Numerical examples show the high accuracy and robustness of both concepts. The applicability of the proposed framework is demonstrated.

An isogeometric Reissner-Mindlin shell derived from the continuum theory is presented. The geometry is described by NURBS surfaces. The kinematic description of the employed shell theory requires the interpolation of the director vector and of a local basis system. Hence, the definition of nodal basis systems at the control points is necessary for the proposed formulation. The control points are in general not located on the shell reference surface and thus, several choices for the nodal values are possible. The proposed new method uses the higher continuity of the geometrical description to calculate nodal basis system and director vectors which lead to geometrical exact interpolated values thereof. Thus, the initial director vector coincides with the normal vector even for the coarsest mesh. In addition to that a more accurate interpolation of the current director and its variation is proposed. Instead of the interpolation of nodal director vectors the new approach interpolates nodal rotations. Account is taken for the discrepancy between interpolated basis systems and the individual nodal basis systems with an additional transformation. The exact evaluation of the initial director vector along with the interpolation of the nodal rotations lead to a shell formulation which yields precise results even for coarse meshes. The convergence behavior is shown to be correct for k-refinement allowing the use of coarse meshes with high orders of NURBS basis functions. This is potentially advantageous for applications with high numerical effort per integration point. The geometrically nonlinear formulation accounts for large rotations. The consistent tangent matrix is derived. Various standard benchmark examples show the superior accuracy of the presented shell formulation. A new benchmark designed to test the convergence behavior for free form surfaces is presented. Despite the higher numerical effort per integration point the improved accuracy yields considerable savings in computation cost for a predefined error bound.

In this contribution a mortar-type method for the coupling of non-conforming NURBS surface patches is proposed. The connection of non-conforming patches with shared degrees of freedom requires mutual refinement, which propagates throughout the whole patch due to the tensor-product structure of NURBS surfaces. Thus, methods to handle non-conforming meshes are essential in NURBS-based isogeometric analysis. The main objective of this work is to provide a simple and efficient way to couple the individual patches of complex geometrical models without altering the variational formulation. The deformations of the interface control points of adjacent patches are interrelated with a master-slave relation. This relation is established numerically using the weak form of the equality of mutual deformations along the interface. With the help of this relation the interface degrees of freedom of the slave patch can be condensated out of the system. A natural connection of the patches is attained without additional terms in the weak form. The proposed method is also applicable for nonlinear computations without further measures. Linear and geometrical nonlinear examples show the high accuracy and robustness of the new method. A comparison to reference results and to computations with the Lagrange multiplier method is given.

This thesis is concerned with a phase field model for martensitic transformations in metastable austenitic steels. Within the phase field approach an order parameter is introduced to indicate whether the present phase is austenite or martensite. The evolving microstructure is described by the evolution of the order parameter, which is assumed to follow the time-dependent Ginzburg-Landau equation. The elastic phase field model is enhanced in two different ways to take further phenomena into account. First, dislocation movement is considered by a crystal plasticity setting. Second, the elastic model for martensitic transformations is combined with a phase field model for fracture. Finite element simulations are used to study the single effects separately which contribute to the microstructure formation.

The mechanical properties of semi-crystalline polymers depend extremely on their
morphology, which is dependent on the crystallization during processing. The aim of
this research is to determine the effect of various nanoparticles on morphology
formation and tensile mechanical properties of polypropylene under conditions
relevant in polymer processing and to contribute ultimately to the understanding of
this influence.
Based on the thermal analyses of samples during fast cooling, it is found that the
presence of nanoparticle enhances the overall crystallization process of PP. The results
suggest that an increase of the nucleation density/rate is a dominant process that
controls the crystallization process of PP in this work, which can help to reduce the
cycle time in the injection process. Moreover, the analysis of melting behaviors
obtained after each undercooling reveals that crystal perfection increases significantly
with the incorporation of TiO2 nanoparticles, while it is not influenced by the SiO2
nanoparticles.
This work also comprises an analysis of the influence of nanoparticles on the
microstructure of injection-molded parts. The results clearly show multi-layers along
the wall thickness. The spherulite size and the degree of crystallinity continuously
decrease from the center to the edge. Generally both the spherulite size and the degree
of crystallinity decrease with higher the SiO2 loading. In contrast, an increase in the
degree of crystallinity with an increasing TiO2 nanoparticle loading was detected.
The tensile properties exhibit a tendency to increase in the tensile strength as the core
is reached. The tensile strength decreases with the addition of nanoparticles, while the
elongation at break of nanoparticle-filled PP decreases from the skin to the core. With
increasing TiO2 loading, the elongation at break decreases.

Thermoplastic composite materials are being widely used in the automotive and aerospace industries. Due to the limitations of shape complexity, different components
need to be joined. They can be joined by mechanical fasteners, adhesive bonding or
both. However, these methods have several limitations. Components can be joined
by fusion bonding due to the property of thermoplastics. Thermoplastics can be melted on heating and regain their shape on cooling. This property makes them ideal for
joining through fusion bonding by induction heating. Joining of non-conducting or
non-magnetic thermoplastic composites needs an additional material that can generate heat by induction heating.
Polymers are neither conductive nor electromagnetic so they don’t have inherent potential for inductive heating. A susceptor sheet having conductive materials (e.g. carbon fiber) or magnetic materials (e.g. nickel) can generate heat during induction. The
main issues related with induction heating are non-homogeneous and uncontrolled
heating.
In this work, it was observed that to generate heat with a susceptor sheet depends
on its filler, its concentration, and its dispersion. It also depends on the coil, magnetic
field strength and coupling distance. The combination of different fillers not only increased the heating rate but also changed the heating mechanism. Heating of 40ºC/
sec was achieved with 15wt.-% nickel coated short carbon fibers and 3wt.-% multiwalled carbon nanotubes. However, only nickel coated short carbon fibers (15wt-.%)
attained the heating rate of 24ºC/ sec. In this study, electrical conductivity, thermal
conductivity and magnetic properties testing were also performed. The results also
showed that electrical percolation was achieved around 15wt.-% in fibers and (13-
6)wt.-% with hybrid fillers. Induction heating tests were also performed by making
parallel and perpendicular susceptor sheet as fibers were uni-directionally aligned.
The susceptor sheet was also tested by making perforations.
The susceptor sheet showed homogeneous and fast heating, and can be used for
joining of non-conductive or non-magnetic thermoplastic composites.

Accurate path tracking control of tractors became a key technology for automation in agriculture. Increasingly sophisticated solutions, however, revealed that accurate path tracking control of implements is at least equally important. Therefore, this work focuses on accurate path tracking control of both tractors and implements. The latter, as a prerequisite for improved control, are equipped with steering actuators like steerable wheels or a steerable drawbar, i.e. the implements are actively steered. This work contributes both new plant models and new control approaches for those kinds of tractor-implement combinations. Plant models comprise dynamic vehicle models accounting for forces and moments causing the vehicle motion as well as simplified kinematic descriptions. All models have been derived in a systematic and automated manner to allow for variants of implements and actuator combinations. Path tracking controller design begins with a comprehensive overview and discussion of existing approaches in related domains. Two new approaches have been proposed combining the systematic setup and tuning of a Linear-Quadratic-Regulator with the simplicity of a static output feedback approximation. The first approach ensures accurate path tracking on slopes and curves by including integral control for a selection of controlled variables. The second approach, instead, ensures this by adding disturbance feedforward control based on side-slip estimation using a non-linear kinematic plant model and an Extended Kalman Filter. For both approaches a feedforward control approach for curved path tracking has been newly derived. In addition, a straightforward extension of control accounting for the implement orientation has been developed. All control approaches have been validated in simulations and experiments carried out with a mid-size tractor and a custom built demonstrator implement.

Whole-body vibrations (WBV) have adverse effects on ride comfort and human health. Suspension seats have an important influence on the WBV severity. In this study, WBV were measured on a medium-sized compact wheel loader (CWL) in its typical operations. The effect of short-term exposure to the WBV on the ride comfort was evaluated according to ISO 2631-1:1985 and ISO 2631-1:1997. ISO 2631-1:1997 and ISO 2631-5:2004 were adopted to evaluate the effect of long-term exposure to the WBV on the human health. Reasons for the different evaluation results obtained according to ISO 2631-1:1997 and ISO 2631-5:2004 were explained in this study. The WBV measurements were carried out in cases where the driver wore a lap belt or a four-point seat harness and in the case where the driver did not wear any safety belt. The seat effective amplitude transmissibility (SEAT) and the seat transmissibility in the frequency domain in these three cases were analyzed to investigate the effect of a safety belt on the seat transmissibility. Seat tests were performed on a multi-axis shaking table in laboratory to study the dynamic behavior of a suspension seat under the vibration excitations measured on the CWL. The WBV intensity was reduced by optimizing the vertical and the longitudinal seat suspension systems with the help of computational simulations. For the optimization multi-body models of the seat-dummy system in the laboratory seat tests and the seat-driver system in the field vibration measurements were built and validated.

This thesis deals with the development of a tractor front loader scale which measures payload continuously, independent of the center of gravity of the payload, and unaffected of the position and movements of the loader. To achieve this, a mathematic model of a common front loader is simplified which makes it possible to identify its parameters by a repeatable and automatic procedure. By measuring accelerations as well as cylinder forces, the payload is determined continuously during the working process. Finally, a prototype was build and the scale was tested on a tractor.

This thesis treats the application of configurational forces for the evaluation of fracture processes in Antarctic ice shelves. FE simulations are used to analyze the influence of geometric scales, material parameters and boundary conditions on single surface cracks. A break-up event at the Wilkins Ice Shelf that coincided with a major temperature drop motivates the consideration of frost wedging as a mechanism for ice shelf disintegration. An algorithm for the evaluation of the crack propagation direction is used to analyze the horizontal growth of rifts. Using equilibrium considerations for a viscoelastic fluid, a method is introduced to compute viscous volume forces from measured velocity fields as loads for a linear elastic fracture mechanical analysis.

Computational Homogenization of Piezoelectric Materials using FE² Methods and Configurational Forces
(2015)

Piezoelectric materials are electro-mechanically coupled materials. In these materials it is possible to produce an electric field by applying a mechanical load. This phenomenon is known as the piezoelectric effect. These materials also exhibit a mechanical deformation in response to an external electric loading, which is known as the inverse piezoelectric effect. By using these smart properties of piezoelectric materials, applications are possible in sensors and actuators. Ferroelectric or piezoelectric materials show switching behavior of the polarization in the material under an external loading. Due to this property, these materials are used to produce random access memory (RAM) for the non-volatile storage of data in computing devices. It is essential to understand the material responses of piezoelectric materials properly in order to use them in the engineering applications in innovative manners. Due to the growing interest in determining the material responses of smart material (e.g., piezoelectric material), computational methods are becoming increasingly important.
Many engineering materials possess inhomogeneities on the micro level. These inhomogeneities in the materials cause some difficulties in the determination of the material responses computationally as well as experimentally. But on the other hand, sometimes these inhomogeneities help the materials to render some good physical properties, e.g., glass or carbon fiber reinforced composites are light weight, but show higher strength. Piezoelectric materials also exhibit intense inhomogeneities on the micro level. These inhomogeneities are originating from the presence of domains, domain walls, grains, grain boundaries, micro cracks, etc. in the material. In order to capture the effects of the underlying microstructures on the macro quantities, it is essential to homogenize material parameters and the physical responses. There are several approaches to perform the homogenization. A two-scale classical (first-order) homogenization of electro-mechanically coupled materials using a FE²-approach is discussed in this work. The main objective of this work is to investigate the influences of the underlying micro structures on the macro Eshelby stress tensor and on the macro configurational forces. The configurational forces are determined in certain defect situations. These defect situations include the crack tip of a sharp crack in the macro specimen.
A literature review shows that the macro strain tensor is used to determine the micro boundary condition for the FE²-based homogenization in a small strain setting. This approach is capable to determine the consistent homogenized physical quantities (e.g., stress, strain) and the homogenized material quantities (e.g., stiffness tensor). But the application of these type of micro boundaries for the homogenization does not generate physically consistent macro Eshelby stress tensor or the macro configurational forces. Even in the absence of the micro volume configurational forces, this approach of the homogenization of piezoelectric materials produces unphysical volume configurational forces on the macro level. After a thorough investigation of the boundary conditions on the representative volume elements (RVEs), it is found that a displacement gradient driven micro boundary conditions remedy this issue. The use of the displacement gradient driven micro boundary conditions also satisfies the Hill-Mandel condition. The macro Eshelby stress tensor of a pure mechanical problem in a small deformation setting can be determined in two possible ways: by using the homogenized mechanical quantities (displacement gradient and stress tensor), or by homogenizing the Eshelby stress tensor on the micro level by volume averaging. The first approach does not satisfy the Hill-Mandel condition incorporating the Eshelby stress tensor in the energy term, on the other hand, the Hill-Mandel condition is satisfied in the second approach. In the case of homogenized Eshelby stress tensor determined from the homogenized physical quantities, the Hill-Mandel condition gives an additional energy term. A body in a small deformation setting is deformed according to the displacement gradient. If the homogenization is done using strain driven micro boundary conditions, the micro domain is deformed according to the macro strain, but the tiny vicinity around the corresponding Gauß point is deformed according to the macro displacement gradient. This implies that some restrictions are imposed at every Gauß point on the macro level. This situation helps the macro system to produce nonphysical volume configurational forces.
A FE²-based computational homogenization technique is also considered for the homogenization of piezoelectric materials. In this technique a representative volume element, which comprises of the micro structural features in the material, is assigned to every Gauß point of the macro domain. The macro displacement gradient and the macro electric field, or the macro stress tensor and the macro electric displacement are passed to the RVEs at every macro Gauß point. After determining boundary conditions on the RVEs, the homogenization process is performed. The homogenized physical quantities and the homogenized material parameters are passed back to macro Gauß points. In this work numerical investigations are carried out for two distinct situations of the microstructures of the piezoelectric materials regarding the evolution on the micro level: a) homogenization by using stationary microstructures, and b) homogenization by using evolving microstructures.
For the first case, the domain walls remain at fixed positions through out the simulations for the homogenization of piezoelectric materials. For a considerably large external loading, the real situation is different. But to understand the effects of the underlying microstructures on the macro configurational forces, to some extent it is sufficient to do the homogenization with fixed or stationary microstructures. The homogenization process is carried out for different microstructures and for different loading conditions. If the mechanical load is applied in the direction of the polarization, a smaller crack tip configurational force is observed in comparison to the configurational force determined for a mechanical loading perpendicular to the polarization. If the polarizations in the microstructures are parallel or perpendicular to the applied electric field and the applied displacement, configurational forces parallel to the crack ligament of the macro crack are observed only. In the case of inclined polarizations in the microstructures, configurational forces inclined to the crack ligament are obtained. The simulation results also reveal that an application of an external electric field to the material reduces the value of the nodal configurational forces at the crack tip.
In the second case, the interfaces of the micro structures are allowed to move from their initial positions at every step of the applied incremental external loading. Thus, at every step of the application of the external loading, the microstructures are changed when the external loading is larger than the coercive field. The movement of the interfaces is realized through the nodal configurational forces on the micro level. At every step of the application of the external loading, the nodal configurational forces per unit length on the domain walls are determined in the post-processing of the FE-simulation on the micro domain. With the help of the domain wall kinetics, the new positions of the domain walls are determined. Numerical results show that the crack tip region is the most affected area in the macro domain. For that reason a very different distribution of the macro electric displacement is observed comparing the same produced by using fixed microstructures. Due to the movement of the domain walls, the energy is dissipated in the system. As a result, a smaller configurational force appears at the crack tip on the macro level in the case of the homogenization by using evolving microstructures. By using the homogenization technique involving the evolution of the microstructures, it is possible to produce the electric displacement vs. electric field hysteresis loop on the macro level. The shape of the hysteresis loop depends on the value of the rate of application of the external electric loading. A faster deployment of the external electric field widens the hysteresis loop.

The present thesis describes the development and validation of a viscosity adaption method for the numerical simulation of non-Newtonian fluids on the basis of the Lattice Boltzmann Method (LBM), as well as the development and verification of the related software bundle SAM-Lattice.
By now, Lattice Boltzmann Methods are established as an alternative approach to classical computational fluid dynamics
methods. The LBM has been shown to be an accurate and efficient tool for the numerical simulation of weakly compressible or incompressible fluids. Fields of application reach from turbulent simulations through thermal problems to acoustic calculations among others. The transient nature of the method and the need for a regular grid based, non body conformal discretization makes the LBM ideally suitable for simulations involving complex solids. Such geometries are common, for instance, in the food processing industry, where fluids are mixed by static mixers or agitators. Those fluid flows are often laminar and non-Newtonian.
This work is motivated by the immense practical use of the Lattice Boltzmann Method, which is limited due to stability issues. The stability of the method is mainly influenced by the discretization and the viscosity of the fluid. Thus, simulations of non-Newtonian fluids, whose kinematic viscosity depend on the shear rate, are problematic. Several authors have shown that the LBM is capable of simulating those fluids. However, the vast majority of the simulations in the literature are carried out for simple geometries and/or moderate shear rates, where the LBM is still stable. Special care has to be taken for practical non-Newtonian Lattice Boltzmann simulations in order to keep them stable. A straightforward way is to truncate the modeled viscosity range by numerical stability criteria. This is an effective approach, but from the physical point of view the viscosity bounds are chosen arbitrarily. Moreover, these bounds depend on and vary with the grid and time step size and, therefore, with the simulation Mach number, which is freely chosen at the start of the simulation. Consequently, the modeled viscosity range may not fit to the actual range of the physical problem, because the correct simulation Mach number is unknown a priori. A way around is, to perform precursor simulations on a fixed grid to determine a possible time step size and simulation Mach number, respectively. These precursor simulations can be time consuming and expensive, especially for complex cases and a number of operating points. This makes the LBM unattractive for use in practical simulations of non-Newtonian fluids.
The essential novelty of the method, developed in the course of this thesis, is that the numerically modeled viscosity range is consistently adapted to the actual physically exhibited viscosity range through change of the simulation time step and the simulation Mach number, respectively, while the simulation is running. The algorithm is robust, independent of the Mach number the simulation was started with, and applicable for stationary flows as well as transient flows. The method for the viscosity adaption will be referred to as the "viscosity adaption method (VAM)" and the combination with LBM leads to the "viscosity adaptive LBM (VALBM)".
Besides the introduction of the VALBM, a goal of this thesis is to offer assistance in the spirit of a theory guide to students and assistant researchers concerning the theory of the Lattice Boltzmann Method and its implementation in SAM-Lattice. In Chapter 2, the mathematical foundation of the LBM is given and the route from the BGK approximation of the Boltzmann equation to the Lattice Boltzmann (BGK) equation is delineated in detail.
The derivation is restricted to isothermal flows only. Restrictions of the method, such as low Mach number flows are highlighted and the accuracy of the method is discussed.
SAM-Lattice is a C++ software bundle developed by the author and his colleague Dipl.-Ing. Andreas Schneider. It is a highly automated package for the simulation of isothermal flows of incompressible or weakly compressible fluids in 3D on the basis of the Lattice Boltzmann Method. By the time of writing of this thesis, SAM-Lattice comprises 5 components. The main components are the highly automated lattice generator SamGenerator and the Lattice Boltzmann solver SamSolver. Postprocessing is done with ParaSam, which is our extension of the
open source visualization software ParaView. Additionally, domain decomposition for MPI
parallelism is done by SamDecomposer, which makes use of the graph partitioning library MeTiS. Finally, all mentioned components can be controlled through a user friendly GUI (SamLattice) implemented by the author using QT, including features to visually track output data.
In Chapter 3, some fundamental aspects on the implementation of the main components, including the corresponding flow charts will be discussed. Actual details on the implementation are given in the comprehensive programmers guides to SamGenerator and SamSolver.
In order to ensure the functionality of the implementation of SamSolver, the solver is verified in Chapter 4 for Stokes's First Problem, the suddenly accelerated plate, and for Stokes's Second Problem, the oscillating plate, both for Newtonian fluids. Non-Newtonian fluids are modeled in SamSolver with the power-law model according to Ostwald de Waele. The implementation for non-Newtonian fluids is verified for the Hagen-Poiseuille channel flow in conjunction with a convergence analysis of the method. At the same time, the local grid refinement as it is implemented in SamSolver, is verified. Finally, the verification of higher order boundary conditions is done for the 3D Hagen-Poiseuille pipe flow for both Newtonian and non-Newtonian fluids.
In Chapter 5, the theory of the viscosity adaption method is introduced. For the adaption process, a target collision frequency or target simulation Mach number must be chosen and the distributions must be rescaled according to the modified time step size. A convenient choice is one of the stability bounds. The time step size for the adaption step is deduced from the target collision frequency \(\Omega_t\) and the currently minimal or maximal shear rate in the system, while obeying auxiliary conditions for the simulation Mach number. The adaption is done in the collision step of the Lattice Boltzmann algorithm. We use the transformation matrices of the MRT model to map from distribution space to moment space and vice versa. The actual scaling of the distributions is conducted on the back mapping, because we use the transformation matrix on the basis of the new adaption time step size. It follows an additional rescaling of the non-equilibrium part of the distributions, because of the form of the definition for the discrete stress tensor in the LBM context. For that reason it is clear, that the VAM is applicable for the SRT model as well as the MRT model, where there is virtually no extra cost in the latter case. Also, in Chapter 5, the multi level treatment will be discussed.
Depending on the target collision frequency and the target Mach number, the VAM can be used to optimally use the viscosity range that can be modeled within the stability bounds or it can be used to drastically accelerate the simulation. This is shown in Chapter 6. The viscosity adaptive LBM is verified in the stationary case for the Hagen-Poiseuille channel flow and in the transient case for the Wormersley flow, i.e., the pulsatile 3D Hagen-Poiseuille pipe flow. Although, the VAM is used here for fluids that can be modeled with the power-law approach, the implementation of the VALBM is straightforward for other non-Newtonian models, e.g., the Carreau-Yasuda or Cross model. In the same chapter, the VALBM is validated for the case of a propeller viscosimeter developed at the chair SAM. To this end, the experimental data of the torque on the impeller of three shear thinning non-Newtonian liquids serve for the validation. The VALBM shows excellent agreement with experimental data for all of the investigated fluids and in every operating point. For reasons of comparison, a series of standard LBM simulations is carried out with different simulation Mach numbers, which partly show errors of several hundred percent. Moreover, in Chapter 7, a sensitivity analysis on the parameters used within the VAM is conducted for the simulation of the propeller viscosimeter.
Finally, the accuracy of non-Newtonian Lattice Boltzmann simulations with the SRT and the MRT model is analyzed in detail. Previous work for Newtonian fluids indicate that depending on the numerical value of the collision frequency \(\Omega\), additional artificial viscosity is introduced due to the finite difference scheme, which negatively influences the accuracy. For the non-Newtonian case, an error estimate in the form of a functional is derived on the basis of a series expansion of the Lattice Boltzmann equation. This functional can be solved analytically for the case of the Hagen-Poiseuille channel flow of non-Newtonian fluids. The estimation of the error minimum is excellent in regions where the \(\Omega\) error is the dominant source of error as opposed to the compressibility error.
Result of this dissertation is a verified and validated software bundle on the basis of the viscosity adaptive Lattice Boltzmann Method. The work restricts itself on the simulation of isothermal, laminar flows with small Mach numbers. As further research goals, the testing of the VALBM with minimal error estimate and the investigation of the VALBM in the case of turbulent flows is suggested.

A Consistent Large Eddy Approach for Lattice Boltzmann Methods and its Application to Complex Flows
(2015)

Lattice Boltzmann Methods have shown to be promising tools for solving fluid flow problems. This is related to the advantages of these methods, which are among others, the simplicity in handling complex geometries and the high efficiency in calculating transient flows. Lattice Boltzmann Methods are mesoscopic methods, based on discrete particle dynamics. This is in contrast to conventional Computational Fluid Dynamics methods, which are based on the solution of the continuum equations. Calculations of turbulent flows in engineering depend in general on modeling, since resolving of all turbulent scales is and will be in near future far beyond the computational possibilities. One of the most auspicious modeling approaches is the large eddy simulation, in which the large, inhomogeneous turbulence structures are directly computed and the smaller, more homogeneous structures are modeled.
In this thesis, a consistent large eddy approach for the Lattice Boltzmann Method is introduced. This large eddy model includes, besides a subgrid scale model, appropriate boundary conditions for wall resolved and wall modeled calculations. It also provides conditions for turbulent domain inlets. For the case of wall modeled simulations, a two layer wall model is derived in the Lattice Boltzmann context. Turbulent inlet conditions are achieved by means of a synthetic turbulence technique within the Lattice Boltzmann Method.
The proposed approach is implemented in the Lattice Boltzmann based CFD package SAM-Lattice, which has been created in the course of this work. SAM-Lattice is feasible of the calculation of incompressible or weakly compressible, isothermal flows of engineering interest in complex three dimensional domains. Special design targets of SAM-Lattice are high automatization and high performance.
Validation of the suggested large eddy Lattice Boltzmann scheme is performed for pump intake flows, which have not yet been treated by LBM. Even though, this numerical method is very suitable for this kind of vortical flows in complicated domains. In general, applications of LBM to hydrodynamic engineering problems are rare. The results of the pump intake validation cases reveal that the proposed numerical approach is able to represent qualitatively and quantitatively the very complex flows in the intakes. The findings provided in this thesis can serve as the basis for a broader application of LBM in hydrodynamic engineering problems.

An efficient multiscale approach is established in order to compute the macroscopic response of nonlinear composites. The micro problem is rewritten in an integral form of the Lippmann-Schwinger type and solved efficiently by Fast Fourier Transforms. Using realistic microstructure models complex nonlinear effects are reproduced and validated with measured data of fiber reinforced plastics. The micro problem is integrated in a Finite Element framework which is used to solve the macroscale. The scale coupling technique and a consistent numerical algorithm is established. The method provides an efficient way to determine the macroscopic response considering arbitrary microstructures, constitutive behaviors and loading conditions.

On the Extended Finite Element Method for the Elasto-Plastic Deformation of Heterogeneous Materials
(2015)

This thesis is concerned with the extended finite element method (XFEM) for deformation analysis of three-dimensional heterogeneous materials. Using the "enhanced abs enrichment" the XFEM is able to reproduce kinks in the displacements and therewith jumps in the strains within elements of the underlying tetrahedral finite element mesh. A complex model for the micro structure reconstruction of aluminum matrix composite AMC225xe and the modeling of its macroscopic thermo-mechanical plastic deformation behavior is presented, using the XFEM. Additionally, a novel stabilization algorithm is introduced for the XFEM. This algorithm requires preprocessing only.

The study addresses the effect of multiple jet passes and other parameters namely feedrate, water pressure and standoff distance in waterjet peening of metallic
surfaces. An analysis of surface integrity was used to evaluate the performance of
different parameters in the process. An increase in the number of jet passes and
pressure leads to a higher roughness and more erosion and also a higher hardness.
In contrast, the feedrate shows a reverse effect on those surface characteristics.
There exists a specific value of standoff distance that results in the maximum surface
roughness, erosion as well as hardness. Analysis of the surface microstructure gave
a good insight into the mechanism material removal process involving initial and
evolved damage. Also, the waterjet peening process was optimized based on the
design of experiment approach. The developed empirical models had shown
reasonable correlations between the measured and predicted responses. A proper selection of waterjet peening parameters can be formulated to be used in practical
works.

In the present work, the phase transitions in different Fe/FeC systems were studied by using the molecular dynamics simulation and the Meyer-Entel interaction potential (also the Johnson potential for Fe-C interaction). Fe-bicrystal, thin film, Fe-C bulk and Fe-C nanowire systems were investigated to study the behaviour of the phase transition, where the energetics, dynamics and transformations pathways were analysed.

Continuum Mechanical Modeling of Dry Granular Systems: From Dilute Flow to Solid-Like Behavior
(2014)

In this thesis, we develop a granular hydrodynamic model which covers the three principal regimes observed in granular systems, i.e. the dilute flow, the dense flow and the solid-like regime. We start from a kinetic model valid at low density and extend its validity to the granular solid-like behavior. Analytical and numerical results show that this model reproduces a lot of complex phenomena like for instance slow viscoplastic motion, critical states and the pressure dip in sand piles. Finally we formulate a 1D version of the full model and develop a numerical method to solve it. We present two numerical examples, a filling simulation and the flow on an inclined plane where the three regimes are included.

The noise issue in manufacturing system is widely discussed from legal and health aspects. Regarding the existing laws and guidelines, various investigation methods are implemented in industry. The sound pressure level can be measured and reduced by using established approaches in reality. However, a straightforward and low cost approach to study noise issue using existing digital factory models is not found.
This thesis attempts to develop a novel concept for sound pressure level investigation in a virtual environment. With this, the factory planners are able to investigate the noise issue during factory design and layout planning phase.
Two computer aided tools are used in this approach: acoustic simulation and virtual reality (VR). The former enables the planner to simulate the sound pressure level by given factory layout and facility sound features. And the latter provides a visualization environment to view and explore the simulation results. The combination of these two powerful tools provides the planners a new possibility to analyze the noise in a factory.
To validate the simulations, the acoustic measurements are implemented in a real factory. Sound pressure level and sound intensity are determined respectively. Furthermore, a software tool is implemented using the introduced concept and approach. With this software, the simulation results are represented in a Cave Automatic Virtual Environment (CAVE).
This thesis describes the development of the approach, the measurement of sound features, the design of visualization framework, and the implementation of VR software. Based on this know-how, the industry users are able to design their own method and software for noise investigation and analysis.

Tire-soil interaction is important for the performance of off-road vehicles and the soil compaction in the agricultural field. With an analytical model, which is integrated in multibody-simulation software, and a Finite Element model, the forces and moments generated on the tire-soil contact patch were studied to analyze the tire performance. Simulations with these two models for different tire operating conditions were performed to evaluate the mechanical behaviors of an excavator tire. For the FE model validation a single wheel tester connected to an excavator arm was designed. Field tests were carried out to examine the tire vertical stiffness, the contact pressure on the tire – hard ground interface, the longitudinal/vertical force and the compaction of the sandy clay from the test field under specified operating conditions. The simulation and experimental results were compared to evaluate the model quality. The Magic Formula was used to fit the curves of longitudinal and lateral forces. A simplified tire-soil interaction model based on the fitted Magic Formula could be established and further applied to the simulation of vehicle-soil interaction.

Aim of this work was the extension and development of a coupled Computational Fluid Dynamics (CFD) and population balance model (PBM) solver to enable a simulation aided design of stirred liquid-liquid extraction columns. The principle idea is to develop a new design methodology based on a CFD-PBM approach and verify it with existing data and correlations. On this basis, the separation performance in any apparatus geometry should be possible to predict without any experimental input. Reliable “experiments in silico” (computer calculations) should give the engineer a valuable and user-friendly tool for early design studies at minimal costs.
The layout of extraction columns is currently based on experimental investigations from miniplant to pilot plant and a scale-up to the industrial scale. The hydrodynamic properties can be varied by geometrical adjustments of the stirrer diameter, the stirrer height, the free cross sectional area of the stator, the compartment height as well as the positioning and the size of additional baffles. The key parameter for the liquid–liquid extraction is the yield which is mainly determined at the in- and outlets of the column. Local phenomena as the swirl structure are influenced by geometry changes. However, these local phenomena are generally neglected in state-of-the are design methodologies due to the complex required measurement techniques. A geometrical optimization of the column therefore still results in costs for validation experiments as assembly and operation of the column, which can be reduced by numerical investigations. The still mainly in academics used simulation based layout of counter-current extraction columns is based at the beginning of this work on one dimensional simulations of extraction columns and first three dimensional simulations. The one dimensional simulations are based on experimental derived, geometrical dependent correlations for the axial backmixing (axial dispersion), the hold-up, the phase fraction, the droplet sedimentation and the energy dissipation. A combination of these models with droplet population balance modeling resulted in a description of the complex droplet-droplet interactions (droplet size) along the column height. The three dimensional CFD simulations give local information about the flow field (velocity, swirl structure) based on the used numerical mesh corresponding to the real geometry. A coupling of CFD with population balance modeling further provides information about the local droplet size. A backcoupling of the droplet size with the CFD (drag model) results in an enhancement of the local hydrodynamics (e.g. hold-up, dispersed phase velocity). CFD provided local information about the axial dispersion coefficient of simple geometrical design (e.g. Rotating Disc Contactor (RDC) column). First simulations of the RDC column using a two dimensional rotational geometry combined with population balance modeling were performed and gave local information about the droplet size for different boundary conditions (rotational speed, different column sizes).
In this work, two different column types were simulated using an extended OpenSource CFD code. The first was the RDC column, which were mainly used for code development due to its simple geometry. The Kühni DN32 column is equipped with a six-baffled stirring device and flat baffles for disturbing the flow and requires a full three dimensional description. This column type was mainly used for experimental validation of the simulations due to the low required volumetric flow rate. The Kühni DN60 column is similar to the Kühni DN32 column with slight changes to the stirring device (4-baffles) and was used for scale up investigations. For the experimental validation of the hydrodynamics, laser based measurement techniques as Particle Image Velocimetry (PIV) and Laser Induced Fluorescence (LIF) were used. A good agreement between the experimental derived values for velocity, hold-up and energy dissipation, experimentally derived correlations from literature and the simulations with a modified Euler-Euler based OpenSource CFD code could be found. The experimental derived axial dispersion coefficient was further compared to Euler-Lagrange simulations. The experimental derived correlations for the Kühni DN32 in literature fit to the simulated values. Also the axial dispersion coefficient for the dispersed phase satisfied a correlation from literature. However, due to the complexity of the dispersed phase axial dispersion coefficient measurement, the available correlations gave no distinct agreement to each other.
A coupling of the modified Euler-Euler OpenSource CFD code was done with a one group population balance model. The implementation was validated to the analytical solution of the population balance equation for constant breakage and coalescence kernels. A further validation of the population balance transport equation was done by comparing the results of a five compartment section to the results of the commercial CFD code FLUENT using the Quadrature Method of Moments (QMOM).
For the simulation of the droplet-droplet interactions in liquid-liquid extraction columns, several breakage and coalescence models are available in the literature. The models were compared to each other using the one-group population balance model in Matlab which allows the determination of the minimum stable droplet diameter at a certain energy dissipation. Based on this representation, it was possible to determine the parameters for a specific breakage and coalescence model combination which allowed the simulation of a Kühni miniplant column at different rotational speeds. The resulting simulated droplet size was in very good agreement to the experimental derived droplet size from literature. Several column designs of the DN32 were investigated by changing the compartment height and the axial stirrer position. It could be shown that a decrease of the stirrer position increases the phase fraction inside the compartment. At the same time, the droplet size decreases inside the compartment, which allows a higher mass transfer due to a higher available interfacial area. However, the shifting results in an expected earlier flooding of the column due to a compressed flow structure underneath the stirring device. In a next step, the code was further extended by mass transfer equations based on the two-film theory. Mass transfer coefficient models for the dispersed and continuous phase were investigated for the RDC column design.
A first mass transfer simulation of a full miniplant column was done. The change in concentration was accounted by the mixture density, viscosity and interfacial tension in dependence of the concentration, which affects the calculation of the droplet size. The results of the column simulation were compared to own experimental data of the column. It could be shown that the concentration profile along the column height can be predicted by the presented CFD/population balance/mass transfer code. The droplet size decreases corresponding to the interfacial tension along the column height. Compared to the experimental derived droplet size at the outlet, the simulation is in good agreement.
Besides the occurrence of a mono dispersed droplet size, high breakage may lead to the generation of small satellite droplets and coalescence underneath the stator leads to larger droplets inside the column and hence to a change of the hold-up and of the flooding point. A multi-phase code was extended by the Sectional Quadrature Method of Moment (SQMOM) allowing a modeling of the droplet interactions of bimodal droplet interactions or multimodal distributions. The implementations were in good agreement to the analytical solution. In addition, the simulation of an RDC column section showed the different distribution of the smaller droplets and larger droplets. The smaller droplets tend to follow the continuous phase flow structure and show a higher distribution of inside the column. The larger droplets tend to rise directly through the column and show only a low influence to the continuous phase flow.
The current results strengthen the use of CFD for the layout of liquid-liquid extraction columns in future. The coupling of CFD/PBM and mass transfer using an OpenSource CFD code allows the investigation of computational intensive column designs (e.g. pilot plant columns). Furthermore the coupled code enhances the accuracy of the hydrodynamics simulations and leads to a better understanding of counter-current liquid-liquid extraction columns. The gained correlation were finally used as an input for one dimensional mass transfer simulations, where a perfect fit of the concentration profiles at varied boundary conditions could be obtained. By using the multi-scale approach, the computational time for mass transfer simulations could be reduced to minutes. In future, with increasing computational power, a further extend of the multiphase CFD/SQMOM model including mass transfer equation will provide an efficient tool to model multimodal and multivariate systems as bubble column reactors.

This thesis is concerned with a phase field model for brittle fracture.
The high potential of phase field modeling in computational fracture mechanics lies in the generality of the approach and the straightforward numerical implementation, combined with a good accuracy of the results in the sense of continuum fracture mechanics.
However, despite the convenient numerical application of phase field fracture models, a detailed understanding of the physical properties is crucial for a correct interpretation of the numerical results. Therefore, the driving mechanisms of crack propagation and nucleation in the proposed phase field fracture model are explored by a thorough numerical and analytical investigation in this work.

Hydrogels are known to be covalently or ionic cross-linked, hydrophilic three-dimensional
polymer networks, which exist in our bodies in a biological gel form such as the vitreous
humour that fills the interior of the eyes. Poly(N-isopropylacrylamide) (poly(NIPAAm))
hydrogels are attracting more interest in biomedical applications because, besides others, they
exhibit a well-defined lower critical solution temperature (LCST) in water, around 31–34°C,
which is close to the body temperature. This is considered to be of great interest in drug
delivery, cell encapsulation, and tissue engineering applications. In this work, the
poly(NIPAAm) hydrogel is synthesized by free radical polymerization. Hydrogel properties
and the dimensional changes accompanied with the volume phase transition of the
thermosensitive poly(NIPAAm) hydrogel were investigated in terms of Raman spectra,
swelling ratio, and hydration. The thermal swelling/deswelling changes that occur at different
equilibrium temperatures and different solutions (phenol, ethanol, propanol, and sodium
chloride) based on Raman spectrum were investigated. In addition, Raman spectroscopy has
been employed to evaluate the diffusion aspects of bovine serum albumin (BSA) and phenol
through the poly(NIPAAm) network. The determination of the mutual diffusion coefficient,
\(D_{mut}\) for hydrogels/solvent system was achieved successfully using Raman spectroscopy at
different solute concentrations. Moreover, the mechanical properties of the hydrogel, which
were investigated by uniaxial compression tests, were used to characterize the hydrogel and to
determine the collective diffusion coefficient through the hydrogel. The solute release coupled
with shrinking of the hydrogel particles was modelled with a bi-dimensional diffusion model
with moving boundary conditions. The influence of the variable diffusion coefficient is
observed and leads to a better description of the kinetic curve in the case of important
deformation around the LCST. A good accordance between experimental and calculated data
was obtained.

The discrete nature of the dispersed phase (swarm of droplet) in stirred and pulsed liquid-liquid extraction columns makes its mathematical modelling of such complex system a tedious task. The dispersed phase is considered as a population of droplets distributed randomly with respect to their internal properties (such as: droplet size and solute concentration) at a specific location in space. Hence, the population balance equation has been emerged as a mathematical tool to model and describe such complex behaviour. However, the resulting model is too complicated. Accordingly, the analytical solution of such a mathematical model does not exist except for particular cases. Therefore, numerical solutions are resorted to in general. This is due to the inherent nonlinearities in the convective and diffusive terms as well as the appearance of many integrals in the source term. However, modelling and simulation of liquid extraction columns is not an easy task because of the discrete nature of the dispersed phase, which consist of population of droplets. The natural frame work for taking this into account is the population balance approach.
In part of this doctoral thesis work, a rigours mathematical model based on the bivariate population balance frame work (the base of LLECMOD ‘‘Liquid-Liquid Extraction Column Module’’) for the steady state and dynamic simulation of pulsed (sieve plate and packed) liquid-liquid extraction columns is developed. The model simulates the coupled hydrodynamic and mass transfer for pulsed (packed and sieve plate) extraction columns. The model is programmed using visual digital FORTRAN and then integrated into the LLECMOD program. Within LLECMOD the user can simulate different types of extraction columns including stirred and pulsed ones. The basis of LLECMOD depends on stable robust numerical algorithms based on an extended version of a fixed pivot technique after Attarakih et al., 2003 (to take into account interphase solute transfer) and advanced computational fluid dynamics numerical methods. Experimental validated correlations are used for the estimation of the droplet terminal velocity in extraction columns based on single and swarm droplet experiments in laboratory scale devices. Additionally, recent published correlations for turbulent energy dissipation, droplet breakage and coalescence frequencies are discussed as been used in this version of LLECMOD. Moreover, coalescence model from literature derived from a stochastical description have been modified to fit the deterministic population model. As a case study, LLECMOD is used here to simulate the steady state performance of pulsed extraction columns under different operating conditions, which include pulsation intensity and volumetric flow rates are simulated. The effect of pulsation intensity (on the holdup, mean droplet diameter and solute concentration) is found to have more profound effect on systems of high interfacial tension. On the hand, the variation of volumetric flow rates have substantial effect on the holdup, mean droplet diameter and solute concentration profiles for chemical systems with low interfacial tension. Two chemical test systems recommended by the European Federation of Chemical Engineering (water-acetone (solute)-n-butyl acetate and water-acetone (solute)-toluene) and an industrial test system are used in the simulation. Model predictions are successfully validated against steady state and transient experimental data, where good agreements are achieved. The simulated results (holdup, mean droplet diameter and mass transfer profiles) compared to the experimental data show that LLECMOD is a powerful simulation tool, which can efficiently predict the dynamic and steady state performance of pulsed extraction columns.
In other part of this doctoral thesis work, the steady state performance of extraction columns is studied taking into account the effect of dispersed phase inlet condition (light or heavy phase is dispersed) and the direction of mass transfer (from continuous to dispersed phase and vice versa) using the population balance framework. LLECMOD, a program that uses multivariate population balance models, is extended to take into account the direction of mass transfer and the dispersed phase inlet. As a case study, LLECMOD is used to simulate pilot plant RDC columns where the steady state mean flow properties (dispersed phase hold up and droplet mean diameter) and the solute concentration profiles are compared to the available experimental data. Three chemical systems were used: sulpholane–benzene–n-heptane, water–acetone–toluene and water–acetone–n-butyl acetate. The dispersed phase inlet and the direction of mass transfer as well as the chemical system physical properties are found to have profound effect on the steady state performance of the RDC column. For example, the mean droplet diameter is found to persist invariant when the heavy phase is dispersed and the extractor efficiency is higher when the direction of mass transfer is from the continuous to the dispersed phase. For the purpose of experimental validation, it is found that LLECMOD predictions are in good agreement with the available experimental data concerning the dispersed phase hold up, mean droplet diameter and solute concentration profiles in both phases.
In a further part of this doctoral thesis, a mathematical model is developed for liquid extraction columns based on the multivariate population balance equation (PBE) and the primary secondary particle method (PSPM) introduced by Attarakih, 2010 (US Patent Application: 0100106467). It is extended to include the momentum balance for the dispersed phase. The advantage of momentum balance is to eliminate the need for often conflicting correlations used in estimating the terminal velocity of single and swarm of droplets. The resulting mathematical model is complex due to the integral nature of the population balance equation. To reduce the complexity of this model, while maintaining most of the information drawn from the continuous population balance equation, the concept of the PSPM is used. Based on the multivariate population balance equation and the PSPM a mathematical model is developed for any liquid extraction column. The secondary particle could be envisaged as a fluid particle carrying information about the distribution as it is evolved in space and time, in the meanwhile the primary particles carry the mean properties of the population such as total droplet concentration; mean droplet diameter dispersed phase hold up and so on. This information reflects the particle-particle interactions (breakage and coalescence) and transport (convection and diffusion). The developed model is discretized in space using a first-order upwind method, while semi-implicit first-order scheme in time is used to simulate a pilot plant RDC extraction column. Here the effect of the number of primary particles (classes) on the final predicted solution is investigated. Numerical results show that the solution converge fast even as the number of primary particle is increased. The terminal droplet velocity of the individual primary particle is found the most sensitive to the number of primary particles. Other mean population properties like the droplet mean diameter, mean hold up and the concentration profiles are also found to converge along the column height by increasing the number of primary particles. The predicted steady state profiles (droplet diameter, holdup and the concentration profiles) along a pilot RDC extraction column are compared to the experimental data where good agreement is achieved.
In addition to this a robust rigorous mathematical model based on the bivariate population balance equation is developed to predict the steady state and dynamic behaviour of the interacting hydrodynamics and mass transfer in Kühni extraction columns. The developed model is extended to include the momentum balance for the calculation of the droplet velocity. The effects of step changes in the important input variables (such as volumetric flow rates, rotational speed, inlet solute concentrations etc.) on the output variables (dispersed phase holdup, mean droplet diameter and the concentration profiles) are investigated.
The last topic of this doctoral thesis is developed to transient problems. The unsteady state analysis reveals the fact that the largest time constant (slowest response) is due to the mass transfer. On the contrary, the hydrodynamic response of the dispersed phase holdup is very fast when compared to the mass transfer due to the relative fast motion of the dispersed droplets with respect to the continuous phase. The dynamic behaviour of the dispersed and continuous phases shows a lag time that increases away from the feed points of both phases. Moreover, the solute concentration response shows a highly nonlinear behaviour due to both positive and negative step changes in the input variables. The simulation results are in good agreement with the experimental ones and show the usefulness of the model.

The primary objective of this work is the development of robust, accurate and efficient simulation methods for the optimal control of mechanical systems, in particular of constrained mechanical systems as they appear in the context of multibody dynamics. The focus is on the development of new numerical methods that meet the demand of structure preservation, i.e. the approximate numerical solution inherits certain characteristic properties from the real dynamical process.
This task includes three main challenges. First of all, a kinematic description of multibody systems is required that treats rigid bodies and spatially discretised elastic structures in a uniform way and takes their interconnection by joints into account. This kinematic description must not be subject to singularities when the system performs large nonlinear dynamics. Here, a holonomically constrained formulation that completely circumvents the use of rotational parameters has proved to perform very well. The arising constrained equations of motion are suitable for an easy temporal discretisation in a structure preserving way. In the temporal discrete setting, the equations can be reduced to minimal dimension by elimination of the constraint forces. Structure preserving integration is the second important ingredient. Computational methods that are designed to inherit system specific characteristics – like consistency in energy, momentum maps or symplecticity – often show superior numerical performance regarding stability and accuracy compared to standard methods. In addition to that, they provide a more meaningful picture of the behaviour of the systems they approximate. The third step is to take the previ- ously addressed points into the context of optimal control, where differential equation and inequality constrained optimisation problems with boundary values arise. To obtain meaningful results from optimal control simulations, wherein energy expenditure or the control effort of a motion are often part of the optimisation goal, it is crucial to approxi- mate the underlying dynamics in a structure preserving way, i.e. in a way that does not numerically, thus artificially, dissipate energy and in which momentum maps change only and exactly according to the applied loads.
The excellent numerical performance of the newly developed simulation method for optimal control problems is demonstrated by various examples dealing with robotic systems and a biomotion problem. Furthermore, the method is extended to uncertain systems where the goal is to minimise a probability of failure upper bound and to problems with contacts arising for example in bipedal walking.

This thesis is concerned with the modeling of the domain structure evolution in ferroelectric materials. Both a sharp interface model, in which the driving force on a domain wall is used to postulate an evolution law, and a continuum phase field model are treated in a thermodynamically consistent framework. Within the phase field model, a Ginzburg-Landau type evolution law for the spontaneous polarization is derived. Numerical simulations (FEM) show the influence of various kinds of defects on the domain wall mobility in comparison with experimental findings. A macroscopic material law derived from the phase field model is used to calculate polarization yield surfaces for multiaxial loading conditions.

This thesis treats the extension of the classical computational homogenization scheme towards the multi-scale computation of material quantities like the Eshelby stresses and material forces. To this end, microscopic body forces are considered in the scale-transition, which may emerge due to inhomogeneities in the material. Regarding the determination of material quantities based on the underlying microscopic structure different approaches are compared by means of their virtual work consistency. In analogy to the homogenization of spatial quantities, this consistency is discussed within Hill-Mandel type conditions.

Point defects in piezoelectric materials – continuum mechanical modelling and numerical simulation
(2010)

The topic of this work is the continuum mechanic modelling of point defects in piezoelectric materials. Devices containing piezoelectric material and especially ferroelectrics require a high precision and are exposed to a high number of electrical and mechanical load cycles. As a result, the relevant material properties may decrease with increasing load cycles. This phenomenon is called electric fatigue. The transported ionic and electric charge carriers can interact with each other, as well as with structural elements (grain boundaries, inhomogeneities) or with material interfaces (domain walls). A reduced domain wall mobility also reduces the electromechanical coupling effect, which leads to the electric fatigue effect. The materials considered here are barium titanate and lead zirconate titanate (PZT), in which oxygen vacancies is the most mobile and most frequently appearing defect species. Intentionally introduced foreign atoms (dopants) can adjust the material properties according to their field of application by generating electric dipoles with the vacancies. Agglomerations of point defects can strongly influence the domain wall motion. The domain wall can be slowed down or even be stopped by the locally varying fields in the vicinity of the clusters. Accumulations of point defects can be detected at electrodes, pores or in the bulk of fatigued samples. The present thesis concentrates focuses on the self interaction behaviour of point defects in the bulk. A micro mechanical continuum model is used to show the qualitative and the quantitative interaction behaviour of defects in a static setup and during drift processes. The modelling neglects the ferroelectric switching mechanisms, but is applicable to every piezoelectric material. The underlying differential equations are solved by means of analytical (Green's functions) and numerical (Finite Differences with discrete Fourier Transform) methods, depending on the boundary conditions. The defects are introduced as localised Eigenstrains, as electric charges and as electric dipoles. The required defect parameters are obtained by comparisons with atomistic methods (lattice statics). There are no standardised procedures available for the parameter identification. In this thesis, the mechanical parameter is obtained by a comparison of relaxation volumes of the atomic lattice and the continuum solution. Parameters for isotropic and anisotropic defect descriptions are identified. The strength of the electric defect is obtained by a comparison of the electric internal energies of atomistics and continuum. The appearing singularities are eliminated by taking only the energy difference of a infinite crystal and a periodic cell into account. Both identification processes are carried out for the cubic structure of barium titanate, which decouples the mechanical and the electrical problem. The defect interaction is analysed by means of configurational forces. The mechanical defect parameter generates a directional short-range attraction between defects. An electrical defect parameter produces the long-range Coulomb interaction, which predicts a repulsion of two similar charges. Additionally, an interaction with defect dipoles is taken into account. It is shown that a defect agglomeration is possible for any static defect configuration. Finally, defect drift is simulated using a thermodynamically motivated migration law based on configurational forces. In this context, the migration of point defects due to self interaction, and the influence of external fields is investigated.

The aim of this thesis was to link Computational Fluid Dynamics (CFD) and Population Balance Modelling (PBM) to gain a combined model for the prediction of counter-current liquid-liquid extraction columns. Parts of the doctoral thesis project were done in close cooperation with the Fraunhofer ITWM. Their in-house CFD code Finite Pointset Method (FPM) was further developed for two-phase simulations and used for the CFD-PBM coupling. The coupling and all simulations were also carried out in the commercial CFD code Fluent in parallel. For the solution methods of the PBM there was a close cooperation with Prof. Attarakih from the Al-Balqa Applied University in Amman, Jordan, who developed a new adaptive method, the Sectional Quadrature Method of Moments (SQMOM). At the beginning of the project, there was a lack of two-phase liquid-liquid CFD simulations and their experimental validation in literature. Therefore, stand-alone CFD simulations without PBM were carried out both in FPM and Fluent to test the predictivity of CFD for stirred liquid-liquid extraction columns. The simulations were validated by Particle Image Velocimetry (PIV) measurements. The two-phase PIV measurements were possible when using an iso-optical system, where the refractive indices of both liquid phases are identical. These investigations were done in segments of two Rotating Disc Contactors with 150mm and 450mm diameter to validate CFD at lab and at industrial scale. CFD results of the aqueous phase velocities, hold-up, droplet raising velocities and turbulent energy dissipation were compared to experimental data. The results show that CFD can predict most phenomena and there was an overall good agreement. In the next steps, different solution methods for the PBM, e.g. the SQMOM and the Quadrature Method of Moments (QMOM) were implemented, varied and tested in Fluent and FPM in a two-fluid model. In addition, different closures for coalescence and breakage were implemented to predict drop size distributions and Sauter mean diameters in the RDC DN150 column. These results show that a prediction of the droplet size distribution is possible, even when no adjustable parameters are used. A combined multi-fluid CFD-PBM model was developed by means of the SQMOM to overcome drawbacks of the two-fluid approach. Benefits of the multi-fluid approach could be shown, but the high computational load was also visible. Therefore, finally, the One Primary One Secondary Particle Method (OPOSPM), which is a very easy and efficient special case of the SQMOM, was introduced in CFD to simulate a full pilot plant column of the RDC DN150. The OPOSPM offers the possibility of a one equation model for the solution of the PBM in CFD. The predicted results for the mean droplet diameter and the dispersed phase hold up agree well with literature data. The results also show that the new CFD-PBM model is very efficient from computational point of view (two times less than the QMOM and five times less than the method of classes). The overall results give rise to the expectation that the coupled CFD-PBM model will lead to a better, faster and more cost-efficient layout of counter-current extraction columns in future.

Mechanical and electrical properties of carbon nanofiber–ceramic nanoparticle–polymer composites
(2010)

The present research is focused on the manufacturing and analysis of composites consisting of a thermosetting polymer reinforced with fillers of nanometric dimensions. The materials were chosen to be an epoxy resin matrix and two different kinds of fillers: electrically conductive carbon nanofibers (CNFs) and ceramic titanium dioxide (TiO2) and aluminium dioxide (Al2O3) nanoparticles. In an initial step of the work, in order to understand the effect that each kind of filler had when added separately to the polymer matrix, CNF–EP and ceramic nanoparticle–EP composites were manufactured and tested. Each type of filler was dispersed in the polymer matrix using two different dispersion technologies. CNFs were dispersed in the resin with the aid of a three roll calender (TRC) whereas a torus bead mill (TML) was used in the ceramic nanoparticle case. Calendering proved to be an efficient method to disperse the untreated CNFs in the polymer matrix. The study of the physical properties of undispersed CNF composites showed that the tensile strength and the maximum sustained strain, were more sensitive to the state of dispersion of the nanofibers than the elastic modulus, fracture toughness, impact energy and electrical conductivity (for filler loadings above the percolation threshold of the system). Rheological investigation of the uncured CNF–epoxy mixture at different stages of dispersion indicated the formation of an interconnected nanofiber network within the matrix after the initial steps of calendering. CNF–EP composites showed better mechanical performance than the unmodified polymer matrix. However, the tensile modulus and strength of the CNF composites accused the presence of remaining nanofiber clusters and did not reach theoretically predicted values. Fracture toughness and resistance against impact did not seem to be so sensitive to the state of nanofiber dispersion and improved consistently with the incorporation of the CNFs. The electrical conductivity of the CNF composites saw an eight orders of magnitude percolative enhancement with increasing nanofiber content. The percolation threshold for the achieved level of CNF dispersion was found to be 0.14 vol. %. It was also determined that, for these composites, the main mechanism of electrical transmission was the electron tunnelling mechanism. Ceramic nanoparticle–EP composites were manufactured using TiO2 and Al2O3 particles as fillers in the epoxy matrix. Mechanical dispersion of the nanoparticles in the liquid polymer by means of a torus bead mill dissolver led to homogeneous distributions of particles in the matrix. Remaining particle agglomerates had a mean value of 80 nm. However, micrometer sized agglomerates could clearly be observed in the microscopical analysis of the composites, especially in the TiO2 case. The inclusion of the nanoparticles in the epoxy resin resulted in a general improvement of the modulus, strength, maximum sustained strain, fracture toughness and impact energy of the polymer matrix. Nanoparticles were able to overcome the stiffness/toughness problem. On the other hand, nanoparticle–EP composites showed lower electrical conductivity than the neat epoxy. In general, there were no significant differences between the incorporation of TiO2 or Al2O3 particles. Based on the previous results, CNFs and nanoparticles were combined as fillers to create a nanocomposite that could benefit from the electrical properties provided by the conductive CNFs and, at the same time, have improved mechanical performance thanks to the presence of the well dispersed ceramic nanoparticles. Nanoparticles and CNFs were dispersed separately to create two batches which were blended together in a dissolver mixer. This method proved effective to create well dispersed CNF–nanoparticle–epoxy composites which showed improved electrical and mechanical properties compared with the neat polymer matrix. The well dispersed ceramic nanofillers were able to introduce additional energy dissipating mechanisms in the CNF–EP composites that resulted in an improvement of their mechanical performance. With high volume loadings of nanoparticles most of the reinforcement came from the presence of the nanoparticles in the polymer matrix. Therefore, the observed trends were, in essence, similar to the ones observed in the ceramic nanoparticle–EP composites. The enhancement in the mechanical performance of the CNF composites with the inclusion of ceramic nanoparticles came at the price of an increase in the percolation threshold and a reduction of the electrical conductivity of the CNF–nanoparticle–EP composites compared with the CNF–EP materials. A modified Weber and Kamal’s fiber contact model (FCM) was used to explain the electrical behaviour of the CNF–nanoparticle–EP composites once percolation was achieved. This model was able to fit rather accurately the experimentally measured conductivity of these composites.

Microfibrillar reinforced composites (MFC) have attracted considerable academic and practical interests after the concept was introduced more than a decade years ago. This new type of composites will be created by blending of two polymers with different melting temperatures and processing the blend under certain thermo-mechanical conditions to generate in-situ formed microfibrils of the higher melting polymer grade of temperature in the blend. The compression molded microfibrillar composites were reported to possess excellent mechanical properties and thus they are promising materials for different applications. In the present work, a typical immiscible polymer blend PET/PP was selected for the preparation of PET/PP, PET/PP/TiO2 microfibrillar reinforced composites. The objective of this study is to analyse the processing-structure-property relationship in the PET/PP based MFCs. The morphology of the PET microfibrils and the dispersion of the TiO2 nanoparticles were characterized by scanning electron microscopy (SEM) and transmission electron microscopy (TEM), and discussed. The crystallization behaviour of PET and PP was studied by means of differential scanning calorimetry (DSC). The thermomechanical and mechanical properties of the composites were determined by dynamic mechanical thermal analysis (DMTA) and uniaxial tensile tests and the related results discussed as a function of the composition of the corresponding system. During stretching of the PET/PP extrudate, the PET dispersed phase was deformed into microfibrils. These microfibrils were still well persevered after compression molding of the drawn strands. Therefore the PET microfibrils acted as the reinforcement for the PP matrix. Compared with neat PP, the tensile properties of the PET/PP MFC were greatly improved. For the PET/PP/TiO2 MFC, the effects of polypropylene grafted maleic anhydride (PP-g-MA, introduced as compatibilizer) and TiO2 particles on the structure and properties of drawn strands and composites were investigated. Upon the addition of PP-g-MA, the preferential location of TiO2 particles changed: they migrated from the PET dispersed phase to the continuous PP matrix phase. This was accompanied with structural changes of the drawn strands. The microfibril formation mechanism was also investigated. After injection molding of the microfibrillar composites, the preferential location of TiO2 particles was still preserved. DMTA analysis of drawn strands, the tensile and impact tests of the composites demonstrated that the mechanical properties of the drawn strands of the microfibrillar composites were strongly dependent on the respective structures of the tested materials. To further investigate the preferential location of TiO2 particles in the PET/PP blend which were discovered during the preparation of PET/PP/TiO2 MFCs, PET/PP/TiO2 ternary nanocomposites were prepared according to four blending procedures. The preferential location of TiO2 nanoparticles was influenced by the blending sequence and the amount of PP-g-MA incorporated. Furthermore, it was discovered that TiO2 nanoparticles exerted a compatibilizing effect on the morphology of the composites. Three different compatibilization mechanisms of nanoparticles were proposed depending on the location of the nanoparticles.

Elastomers and their various composites, and blends are frequently used as engineering working parts subjected to rolling friction movements. This fact already substantiates the importance of a study addressing the rolling tribological properties of elastomers and their compounds. It is worth noting that until now the research and development works on the friction and wear of rubber materials were mostly focused on abrasion and to lesser extent on sliding type of loading. As the tribological knowledge acquired with various counterparts, excluding rubbers, can hardly be adopted for those with rubbers, there is a substantial need to study the latter. Therefore, the present work was aimed at investigating the rolling friction and wear properties of different kinds of elastomers against steel under unlubricated condition. In the research the rolling friction and wear properties of various rubber materials were studied in home-made rolling ball-on-plate test configurations under dry condition. The materials inspected were ethylene/propylene/diene rubber (EPDM) without and with carbon black (EPDM_CB), hydrogenated acrylonitrile/butadiene rubber (HNBR) without and with carbon black/silica/multiwall carbon nanotube (HNBR_CB/silica/MWCNT), rubber-rubber hybrid (HNBR and fluororubber (HNBR-FKM)) and rubber-thermoplastic blend (HNBR and cyclic butylene terephthalate oligomers (HNBR-CBT)). The dominant wear mechanisms were investigated by scanning electron microscopy (SEM), and analyzed as a function of composition and testing conditions. Differential scanning calorimetry (DSC), dynamic-mechanical thermal analysis (DMTA), atomic force microscopy (AFM), and transmission electron microscopy (TEM) along with other auxiliary measurements, were adopted to determine the phase structure and network-related properties of the rubber systems. The changes of the friction and wear as a function of type and amount of the additives were explored. The friction process of selected rubbers was also modelled by making use of the finite element method (FEM). The results show that incorporation of filler enhanced generally the wear resistance, hardness, stiffness (storage modulus), and apparent crosslinking of the related rubbers (EPDM-, HNBR- and HNBR-FKM based ones), but did not affect their glass transition temperature. Filling of rubbers usually reduced the coefficient of friction (COF). However, the tribological parameters strongly depended also on the test set-up and test duration. High wear loss was noticed for systems showing the occurrence of Schallamach-type wavy pattern. The blends HNBR-FKM and HNBR-CBT were two-phase structured. In HNBR-FKM, the FKM was dispersed in form of large microscaled domains in the HNBR matrix. This phase structure did not change by incorporation of MWCNT. It was established that the MWCNT was preferentially embedded in the HNBR matrix. Blending HNBR with FKM reduced the stiffness and degree of apparent crosslinking of the blend, which was traced to the dilution of the cure recipe with FKM. The coefficient of friction increased with increasing FKM opposed to the expectation. On the other hand, the specific wear rate (Ws) changed marginally with increasing content of FKM. In HNBR-CBT hybrids the HNBR was the matrix, irrespective to the rather high CBT content. Both the partly and mostly polymerized CBT ((p)CBT and pCBT, respectively) in the hybrids worked as active filler and thus increased the stiffness and hardness. The COF and Ws decreased with increasing CBT content. The FEM results in respect to COF achieved on systems possessing very different structures and thus properties (EPDM_30CB, HNBR-FKM 100-100 and HNBR-(p)CBT 100-100, respectively) were in accordance with the experimental results. This verifies that FEM can be properly used to consider the complex viscoelastic behaviour of rubber materials under dry rolling condition.

Product development with end-user integration is not an end in itself but a logical necessity due to divergent types of knowledge of the user and the developer of a product. While the user is an expert in regard to the product’s usage the developer is an expert in the product’s construction and functioning. For the development of high-end products both types of expertises were a prerequisite at all times. The efficient and throughout integration of the user’s perspective into existing product development approaches is the core of user-centred product development. Activities that are the basic ingredient of just any user-centred development approach can be roughly categorized into analysis, design and evaluation activities. Research and practice prove the early integration of real end-users within those activities to add significant and sustainable value to product innovation. The instrumental, methodological and procedural impact of globalization tendencies, on modern user-centred product development in particular, is the primary research focus of the field of cross-cultural user-centred product development. This research aims at the further advancement of the methodological foundations of cross-cultural user centred product development approaches based on a stabile and profound theoretical basis. Primary research objects are established user-analysis methodologies, which are mainly based on Western concepts and theories, and their applicability in disparate cultural contexts of the Far East (China and Korea in particular). For facilitating the adaptation of abstract method characteristics to the situational context of method application as foundation of cross-cultural methodological advancement, a model of method localization was developed. In alignment with internationalization and localization activities within product development processes, a framework for localizing user-centred methodologies was developed. Equivalent to internationalization activities of real product development, the abstraction of method traits from specific methodologies is a necessity in a first step. Methodological adaptation with the primary objective of optimizing situational application of a methodology is to be done in a second step – the step of method-localization. This model of method localization and its underlying theories and principles were tested within an extensive empirical study in Germany, China and Korea. Within this study the applicability of six distinct user-centred product development methodologies, each with its very own profile of abstract method traits, was tested with 248 participants in total. Results clearly back the basic hypothesis of method-localization, i.e. that the application of a user-centred methodology rises and falls with the alignment of its characteristic traits with the cross-cultural application context. Beyond, applicability-influencing factors identified within this study could be proven to be valid indicators of adaptation-necessities and –potentials of user-centred product development methodologies.

The manuscript divides in 7 chapters. Chapter 2 briefly introduces the reader to the elementary measures of classical continuum mechanics and thus allows to familiarize with the employed notation. Furthermore, deeper insight of the proposed first-order computational homogenization strategy is presented. Based on the need for a discrete representative volume element (rve), Chapter 3 focuses on a proper rve generation algorithm. Therein, the algorithm itself is described in detail. Additionally, we introduce the concept of periodicity. This chapter finalizes by granting multiple representative examples. A potential based soft particle contact method, used for the computations on the microscale level, is defined in Chapter 4. Included are a description of the used discrete element method (dem) as well as the applied macroscopically driven Dirichlet boundary conditions. The chapter closes with the proposition of a proper solution algorithm as well as illustrative representative examples. Homogenization of the discrete microscopic quantities is discussed in Chapter 5. Therein, the focus is on the upscaling of the aggregate energy as well as on the derivation of related macroscopic stress measures. Necessary quantities for coupling between a standard finite element method and the proposed discrete microscale are presented in Chapter 6. Therein, we tend to the derivation of the macroscopic tangent, necessary for the inclusion into the standard finite element programs. Chapter 7 focuses on the incorporation of inter-particle friction. We select to derive a variational based formulation of inter-particle friction forces, founded on a proposed reduced incremental potential. This contribution is closed by providing a discussion as well as an outlook.

Within this thesis we present a novel approach towards the modeling of strong discontinuities in a three dimensional finite element framework for large deformations. This novel finite element framework is modularly constructed containing three essential parts: (i) the bulk problem, ii) the cohesive interface problem and iii) the crack tracking problem. Within this modular design, chapter 2 (Continuous solid mechanics) treats the behavior of the bulk problem (i). It includes the overall description of the continuous kinematics, the required balance equations, the constitutive setting and the finite element formulation with its corresponding discretization and required solution strategy for the emerging highly non-linear equations. Subsequently, we discuss the modeling of strong discontinuities within finite element discretization schemes in chapter 3 (Discontinuous solid mechanics). Starting with an extension of the continuous kinematics to the discontinuous situation, we discuss the phantom-node discretization scheme based on the works of Hansbo & Hansbo. Thereby, in addition to a comparison with the extended finite element method (XFEM), importance is attached to the technical details for the adaptive introduction of the required discontinuous elements: The splitting of finite elements, the numerical integration, the visualization and the formulation of geometrical correct crack tip elements. In chapter 4 (The cohesive crack concept), we consider the treatment of cohesive process zones and the associated treatment of cohesive tractions. By applying this approach we are able to merge all irreversible, crack propagation accompanying, failure mechanisms into an arbitrary traction separation relation. Additionally, this concept ensures bounded crack tip stresses and allows the use of stress-based failure criteria for the determination of crack growth. In summary, the use of the discontinuous elements in conjunction with cohesive traction separation allows the mesh-independent computation of crack propagation along pre-defined crack paths. Therefore, this combination is defined as the interface problem (ii) and represents the next building block in the modular design of this thesis. The description and the computation of the evolving crack surface, based on the actual status of a considered specimen is the key issue of chapter 5 (Crack path tracking strategies). In contrast to the two-dimensional case, where tracking the path in a C0-continuous way is straightforward, three-dimensional crack path tracking requires additional strategies. We discuss the currently available approaches regarding this issue and further compare the approaches by means of usual quality measures. In the modular design of this thesis these algorithms represent the last main part which is classified as the crack tracking problem (iii). Finally chapter 6 (Representative numerical examples) verifies the finite element tool by comparisons of the computational results which experiments and benchmarks of engineering fracture problems in concrete. Afterwards the finite element tool is applied to model folding induced fracture of geological structures.

Sublimation (Evaporation) is widely used in different industrial applications. The important applications are the sublimation (evaporation) of small particles (solid and liquid), e.g., spray drying and fuel droplet evaporation. Since a few decades, sublimation technology has been used widely together with aerosol technology. This combination is aiming to get various products with desired compositions and morphologies. It can be used in the fields of nanoparticles generation, particle coating through physical vapor deposition (PVD) and particle structuring. This doctoral thesis deals with the experimental and theoretical investigations of sublimation (evaporation) kinetics of fine aerosol particles (droplets). The experimental study was conducted in a test plant including on-line control of the most important paramters, such as heating temperature, gas flow and pressure. On-line and in-line particle measurements (Optical sensor, APS) were employed. Relevant parameters in sublimation (evaporation) such as heating temperature, particle concentration and aerosol residence time were investigated. Polydispersed particles (droplets) were introduced into the test plant as precursor aerosols. Two kinds of materials were used as test materials, including inorganic particles of NH4Cl and organic particles of DEHS. NH4Cl particles with smooth surface and porous structure were put into the experiments, respectively. The influence of the particle morphology on the sublimation process was studied. Basing on the experiments, different theoretical models were developed. The simulation results under different parameters were compared with experimental results. The change of concentration of particles was specially discussed. The discussion was focused on the relationship of the total particle concentration and the change of single particles with diverse initial diameters. The study of the sublimation kinetics of particles with different morphologies and different specific surface areas was carried out. The factor of increased surface area on the sublimation process was taken into the simulation and the results were compared with experimental results. A sublimation (evaporation) kinetics was investigated in this thesis. Basing on the property of a material, such as molecular weight, molecular size and vapor pressure, the sublimation (evaporation) kinetics was described. The optimum sublimation (evaporation) conditions with respect to the material properties were advanced. A Phase Transition Effect during the sublimation (evaporation) was found, which describes the increase of the large particles on the cost of small particles. A similar effect is observed in crystal suspension (called Ostwald ripening) but with another physical background. In order to meet the need of in-line particle measurement, a hot gas sensor (O.P.C.) was developed in this study, for measuring the particle size and the size distribution of an aerosol. With the newly developed measuring cell, the operating conditions of the aerosol could be increased up to 500°C.

Proprietary polyurea based thermosets (3P resins) were produced from polymeric methylene diphenylisocyanate (PMDI) and water glass (WG) using a phosphate emulsifier. Polyisocyanates when combined with WG in presence of suitable emulsifier result in very versatile products. WG acts in the resulting polyurea through a special sol-gel route as a cheap precursor of the silicate (xerogel) filler produced in-situ. The particle size and its distribution of the silicate are coarse and very broad, respectively, which impart the mechanical properties of the 3P systems negatively. The research strategy was to achieve initially a fine water in oil type (W/O = WG/PMDI) emulsion by “hybridising” the polyisocyanate with suitable thermosetting resins (such as vinylester (VE), melamine/formaldehyde (MF) or epoxy resin (EP)). As the presently used phosphate emulsifiers may leak into the environment, the research work was directed to find such “reactive” emulsifiers which can be chemically built in into the final polyurea-based thermosets. The progressive elimination of the organic phosphate, following the European Community Regulation on chemicals and their safe use (REACH), was studied and alternative emulsifiers for the PMDI/WG systems were found. The new hybrid systems in which the role of the phosphate emulsifier has been overtaken by suitable resins (VE, EP) or additives (MF) are designed 2P resins. Further, the cure behaviour (DSC, ATR-IR), chemorheology (plate/plate rheometer), morphology (SEM, AFM) and mechanical properties (flexure, fracture mechanics) have been studied accordingly. The property upgrade targeted not only the mechanical performances but also thermal and flame resistance. Therefore, emphasis was made to improve the thermal and fire resistance (e.g. TGA, UL-94 flammability test) of the in-situ filled hybrid resins. Improvements on the fracture mechanical properties as well as in the flexural properties of the novel 3P and 2P hybrids were obtained. This was accompanied in most of the cases by a pronounced reduction of the polysilicate particle size as well as by a finer dispersion. Further the complex reaction kinetics of the reference 3P was studied, and some of the main reactions taking place during the curing process were established. The pot life of the hybrid resins was, in most of the cases, prolonged, which facilitates the posterior processing of such resins. The thermal resistance of the hybrid resins was also enhanced for all the novel hybrids. However, the hybridization strategy (mostly with EP and VE) did not have satisfactory results when taking into account the fire resistance. Efforts will be made in the future to overcome this problem. Finally it was confirmed that the elimination of the organic phosphate emulsifier was feasible, obtaining the so called 2P hybrids. Those, in many cases, showed improved fracture mechanical, flexural and thermal resistance properties as well as a finer and more homogeneous morphology. The novel hybrid resins of unusual characteristics (e.g. curing under wet conditions and even in water) are promising matrix materials for composites in various application fields such as infrastructure (rehabilitation of sewers), building and construction (refilling), transportation (coating of vessels, pipes of improved chemical resistance)…

Dry Sliding and Rolling Tribotests of Carbon Black Filled EPDM Elastomers and Their FE Simulations
(2008)

Unlubricated sliding systems being economic and environmentally benign are already realized in bearings, where dry metal-plastic sliding pairs successfully replace lubricated metal-metal ones. Nowadays, a considerable part of the tribological research concentrates to realize unlubricated elastomer-metal sliding systems, and to extend the application field of lubrication-free slider elements. In this Thesis, characteristics of the dry sliding and friction are investigated for elastomer-metal sliding pairs. In this study ethylene-propylene-diene rubbers (EPDM) with and without carbon black (CB) filler were used. The filler content of the EPDMs was varied: EPDMs with 0-, 30-, 45- and 60 part per hundred rubber (phr) CB amount were investigated. Quasistatic tension and compression tests and dynamic mechanical thermal analysis (DMTA) were carried out to analyze the static a viscoelastic behavior of the EPDMs. The tribological properties of the EPDMs were investigated using dry roller (metal) – on – plate (rubber) type tests (ROP). During the ROP tests the normal load was varied. The coefficient of friction (COF) and the temperature were registered online during the tests, the loss volumes were determined after certain test durations. The worn surfaces of the rubbers and of the steel counterparts were analyzed using scanning electron microscope (SEM) to determine the wear mechanisms. Because possible chemical changes may take place during dry sliding due to the elevated contact temperature the chemical composition of the surfaces was also analyzed before and after the tribotests. For the latter investigations X-ray photoelectron spectroscopy (XPS), sessil drop tests and Raman spectroscopy were used. In addition, the dry sliding tribotests were simulated using finite element (FE) codes for the better understanding of the related wear mechanisms. Finally, as the internal damping effect of the elastomers plays a great role in the sliding wear process, their viscoelasticity has been taken into account. The effect of viscoelasticity was shown on example of rolling friction. To study the rolling COF for the EPDM with 30 phr CB (EPDM 30) an FE model was created which considered the viscoelastic behavior of the rubber during rolling. The results showed that the incorporated CB enhanced the mechanical and tribological properties (both COF and wear rate have been reduced) of the EPDMs. Further on, the CB content of the EPDM influences fundamentally the observed wear mechanisms. The wear characteristics changed also with the applied normal load. In case of the EPDM 30 a rubber tribofilm was found on the steel counterpart when tests were performed at high normal loads. Analysis of the chemical composition of the surfaces before and after the wear tests does not result in notable changes. It was demonstrated, that the FE method is powerful tool to model both, the dry sliding and rolling performances of elastomers.

The main motivation of this contribution is to introduce a computational laboratory to analyse defects and fractures at the sub--micro scale. To this end, we have attempted to present a continuum--atomistic multiscale algorithm for the analysis of crystalline deformation, i.e. we have combined the above--mentioned Cauchy--Born rule within a finite element approximation (FEM) on the continuum region with a molecular dynamics (MD) resolution on the atomistic domain. The aim is twofold: on the one hand the stability, i.e. validity of the Cauchy--Born rule and its transition to non--affine deformation at the micron--scale is studied with the help of molecular dynamics approach to capture fine--scales features; on the other hand a horizontal FEM/MD, i.e. continuum atomistic coupling, is envisaged in order to study representative cases of crystalline defects. To cope with the latter we have introduced a horizontal coupling method for continuum--atomistic analysis.

The present thesis is concerned with the simulation of the loading behaviour of both hybrid lightweight structures and piezoelectric mesostructures, with a special focus on solid interfaces on the meso scale. Furthermore, an analytical review on bifurcation modes of continuum-interface problems is included. The inelastic interface behaviour is characterised by elastoplastic, viscous, damaging and fatigue-motivated models. For related numerical computations, the Finite Element Method is applied. In this context, so-called interface elements play an important role. The simulation results are reflected by numerous examples which are partially correlated to experimental data.

In the present contribution, a general framework for the completely consistent integration of nonlinear dissipative dynamics is proposed, that essentially relies on Finite Element methods in space and time. In this context, fully flexible structures as well as hybrid systems which consist of rigid bodies and inelastic flexible parts are considered. Thereby, special emphasis is placed on the resulting algorithmic fulfilment of fundamental balance equations, and the excellent performance of the presented concepts is demonstrated by means of several representative numerical examples, involving in particular finite elasto-plastic deformations.

The main goal of this work is to model size effects, as they occur in materials with an intrinsic microstructure at the consideration of specimens that are not by orders larger than this microstructure. The micromorphic continuum theory as a generalized continuum theory is well suited to account for the occuring size effects. Thereby additional degrees of freedoms capture the independent deformations of these microstructures, while they provide additional balance equation. In this thesis, the deformational and configurational mechanics of the micromorphic continuum is exploited in a finite-deformation setting. A constitutive and numerical framework is developed, in which also the material-force method is advanced. Furthermore the multiscale modelling of thin material layers with a heterogeneous substructure is of interest. To this end, a computational homogenization framework is developed, which allows to obtain the constitutive relation between traction and separation based on the properties of the underlying micromorphic mesostructure numerically in a nested solution scheme. Within the context of micromorphic continuum mechanics, concepts of both gradient and micromorphic plasticity are developed by systematically varying key ingredients of the respective formulations.

Thermoelasticity represents the fusion of the fields of heat conduction and elasticity in solids and is usually characterized by a twofold coupling. Thermally induced stresses can be determined as well as temperature changes caused by deformations. Studying the mutual influence is subject of thermoelasticity. Usually, heat conduction in solids is based on Fourier’s law which describes a diffusive process. It predicts unnatural infinite transmission speed for parts of local heat pulses. At room temperature, for example, these parts are strongly damped. Thus, in these cases most engineering applications are described satisfactorily by the classical theory. However, in some situations the predictions according to Fourier’s law fail miserable. One of these situations occurs at temperatures near absolute zero, where the phenomenon of second sound1 was discovered in the 20th century. Consequently, non-classical theories experienced great research interest during the recent decades. Throughout this thesis, the expression “non-classical” refers to the fact that the constitutive equation of the heat flux is not based on Fourier’s law. Fourier’s classical theory hypothesizes that the heat flux is proportional to the temperature gradient. A new thermoelastic theory, on the one hand, needs to be consistent with classical thermoelastodynamics and, on the other hand, needs to describe second sound accurately. Hence, during the second half of the last century the traditional parabolic heat equation was replaced by a hyperbolic one. Its coupling with elasticity leads to non-classical thermomechanics which allows the modeling of second sound, provides a passage to the classical theory and additionally overcomes the paradox of infinite wave speed. Although much effort is put into non-classical theories, the thermoelastodynamic community has not yet agreed on one approach and a systematic research is going on worldwide.Computational methods play an important role for solving thermoelastic problems in engineering sciences. Usually this is due to the complex structure of the equations at hand. This thesis aims at establishing a basic theory and numerical treatment of non-classical thermoelasticity (rather than dealing with special cases). The finite element method is already widely accepted in the field of structural solid mechanics and enjoys a growing significance in thermal analyses. This approach resorts to a finite element method in space as well as in time.

The main concern of this contribution is the computational modeling of biomechanically relevant phenomena. To minimize resource requirements, living biomaterials commonly adapt to changing demands. One way to do so is the optimization of mass. For the modeling of biomaterials with changing mass, we distinguish between two different approaches: the coupling of mass changes and deformations at the constitutive level and at the kinematic level. Mass change at the constitutive level is typically realized by weighting the free energy function with respect to the density field, as experimentally motivated by Carter and Hayes [1977] and computationally realized by Harrigan and Hamilton [1992]. Such an ansatz enables the simulation of changes in density while the overall volume remains unaffected. In this contribution we call this effect remodeling. Although in principle applicable for small and large strains, this approach is typically adopted for hard tissues, e.g. bone, which usually undergo small strain deformations. Remodeling in anisotropic materials is realized by choosing an appropriate anisotropic free energy function. <br> Within the kinematic coupling, a changing mass is characterized through a multiplicative decomposition of the deformation gradient into a growth part and an elastic part, as first introduced in the context of plasticity by Lee [1969]. In this formulation, which we will refer to as growth in the following, mass changes are attributed to changes in volume while the material density remains constant. This approach has classically been applied to model soft tissues undergoing large strains, e.g. the arterial wall. The first contribution including this ansatz is the work by Rodriguez, Hoger and McCulloch [1994]. To model anisotropic growth, an appropriate anisotropic growth deformation tensor has to be formulated. In this contribution we restrict ourselves to transversely isotropic growth, i.e., growth characterized by one preferred direction. On that account, we define a transversely isotropic growth deformation tensor determined by two variables, namely the stretch ratios parallel and perpendicular to the characteristic direction. <br> Another method of material optimization is the adaption of the inner structure f a material to its loading conditions. In anisotropic materials this can be realized by a suitable orientation of the material directions. For example, the trabeculae in the human femur head are oriented such that they can carry the daily loads with an optimum mass. Such a behavior can also be observed in soft tissues. For instance, the fibers of muscles and the collagen fibers in the arterial wall are oriented along the loading directions to carry a maximum of mechanical load. If the overall loading conditions change, for instance during a balloon angioplasty or a stent implantation, the material orientation readapts, which we call reorientation. The anisotropy type in biomaterials is often characterized by fiber reinforcement. A particular subclass of tissues, which includes muscles, tendons and ligaments, is featured by one family of fibers. More complex microstructures, such as arterial walls, show two fiber families, which do not necessarily have to be perpendicular. Within this contribution we confine ourselves to the first case, i.e., transversely isotropic materials indicated by one characteristic direction. The reorientation of the fiber direction in biomaterials is commonly smooth and continuous. For transverse isotropy it can be described by a rotation of the characteristic direction. Analogous to the theory of shells, we additionally exclude drilling rotations, see also Menzel [2006]. However, the driving force for these reorientation processes is still under discussion. Mathematical considerations promote strain driven reorientations. As discussed, for instance, in Vianello [1996], the free energy reaches a critical state for coaxial stresses and strains. For transverse isotropy, it can be shown that this can be achieved if the characteristic direction is aligned with a principal strain direction. From a biological point of view, depending on the kind of material (i.e. bone, muscle tissue, cartilage tissue, etc.), both strains and stresses can be suggested as stimuli for reorientation. Thus, whithin this contribution both approaches are investigated. <br> In contrast to previous works, in which remodeling, growth and reorientation are discussed separately, the present work provides a framework comprising all of the three mentioned effects at once. This admits a direct comparison how and on which level the individual phenomenon is introduced into the material model, and which influence it has on the material behavior. For a uniform description of the phenomenological quantities an internal variable approach is chosen. Moreover, we particularly focus on the algorithmic implementation of the three effects, each on its own, into a finite element framework. The nonlinear equations on the local and the global level are solved by means of the Newton-Raphson scheme. Accordingly, the local update of the internal variables and the global update of the deformation field are consistently linearized yielding the corresponding tangent moduli. For an efficient implementation into a finite element code, unitized update algorithms are given. The fundamental characteristics of the effects are illustrated by means of some representative numerical simulations. Due to the unified framework, combinations of the individual effects are straightforward.

The main goal of this work is to examine various aspects of `inelastic continuum mechanics': first, fundamental aspects of a general finite deformation theory based on a multiplicative decomposition of the deformation gradient with special emphasis on the incompatibility of the so-called intermediate configuration are discussed in detail. Moreover, various balance of linear momentum representations together with the corresponding volume forces are derived in a configurational mechanics context. Subsequent chapters are consequently based on these elaborations so that the applied multiplicative decomposition generally serves as a fundamental modelling concept in this work; after generalised strain measures are introduced, a kinematic hardening model coupled with anisotropic damage, a substructure evolution framework as well as two different growth and remodelling formulations for biological tissues are presented.

Elastomeric and other rubber-like materials are often simultaneously exposed to short- and long-time loads within engineering applications. When aiming at establishing a general simulation tool for viscoelastic media over these different time scales, a suitable material model and its corresponding material parameters can only be determined if an appropriate number of experimental data is taken into account. In this work an algorithm for the identification of material parameters for large strain viscoelasticity is presented. Thereby, data of multiple experiments are considered. Based on this method the experimental loading intervals for long-time experiments can be shortened in time and the parameter identification procedure is now referred to experimental data of tests under short- and long-time loads without separating the parameters due to these different time scales. The employed viscoelastic material law is based on a nonlinear evolution law and valid far from thermodynamic equilibrium. The identification is carried out by minimizing a least squares functional comparing inhomogeneous displacement fields from experiments and FEM simulations at given (measured) force loads. Within this optimization procedure all material parameters are identified simultaneously by means of a gradient based method for which a semi-analytical sensitivity analysis is calculated. Representative numerical examples are referred to measured data for different polyurethanes. In order to show the general applicability of the identification method for multiple tests, in the last part of this work the parameter identification for small strain plasticity is presented. Thereby three similar test programs on three specimen of the aluminum alloy AlSi9Cu3 are analyzed, and the parameter sets for the respective individual identifications, and for the combination of all tests in one identification, is compared.

In the present work the modelling and numerical treatment of discontinuities in thermo-mechanical solids is investigated and applied to diverse physical problems. From this topic a structure for this work results, which considers the formulation of thermo-mechanical processes in continua in the first part and which forms the mechanical and thermodynamical framework for the description of discontinuities and interfaces, that is performed in the second part. The representation of the modelling of solid materials bases on the detailed derivation of geometrically nonlinear kinematics, that yields different strain and stress measures for the material and spatial configuration. Accordingly, this results in different formulations of the mechanical and thermodynamical balance equations. On these foundations we firstly derive by means of the concepts of the plasticity theory an elasto-plastic prototype-model, that is extended subsequently. In the centre of interest is the formulation of damage models in consideration of rate-dependent material behaviour. In the next step follows the extension of the isothermal material models to thermo-mechanically coupled problems, whereby also the special case of adiabatic processes is discussed. Within the representation of the different constitutive laws, the importance is attached to their modular structure. Moreover, a detailed discussion of the isothermal and the thermo-mechanically coupled problem with respect to their numerical treatment is performed. For this purpose the weak forms with respect to the different configurations and the corresponding linearizations are derived and discretized. The derived material models are highlighted by numerical examples and also proved with respect to plausibility. In order to take discontinuities into account appropriate kinematics are introduced and the mechanical and thermodynamical balance equations have to be modified correspondingly. The numerical description is accomplished by so-called interface-elements, which are based on an adequate discretization. In this context two application fields are distinguished. On the one side the interface elements provide a tool for the description of postcritical processes in the framework of localization problems, which include material separation and therefore they are appropriate for the description of cutting processes. Here in turn one has to make the difference between the domain-dependent and the domain-independent formulation, which mainly differ in the definition of the interfacial strain measure. On the other side material properties are attached to the interfaces whereas the spatial extension is neglectable. A typical application of this type of discontinuities can be found in the scope of the modelling of composites, for instance. In both applications the corresponding thermo-mechanical formulations are derived. Finally, the different interface formulations are highlighted by some numerical examples and they are also proved with respect to plausibility.

Wetting of a solid surface with liquids is an important parameter in the chemical engineering process such as distillation, absorption and desorption. The degree of wetting in packed columns mainly contributes in the generating of the effective interfacial area and then enhancing of the heat and mass transfer process. In this work the wetting of solid surfaces was studied in real experimental work and virtually through three dimensional CFD simulations using the multiphase flow VOF model implemented in the commercial software FLUENT. That can be used to simulate the stratified flows [1]. The liquid rivulet flow which is a special case of the film flow and mostly found in packed columns has been discussed. Wetting of a solid flat and wavy metal plate with rivulet liquid flow was simulated and experimentally validated. The local rivulet thickness was measured using an optically assisted mechanical sensor using a needle which is moved perpendicular to the plate surface with a step motor and in the other two directions using two micrometers. The measured and simulated rivulet profiles were compared to some selected theoretical models founded in the literature such as Duffy & Muffatt [2], Towell & Rothfeld [3] and Al-Khalil et al. [4]. The velocity field in a cross section of a rivulet flow and the non-dimensional maximum and mean velocity values for the vertical flat plate was also compared with models from Al-Khalil et al. [4] and Allen & Biggin [5]. Few CFD simulations for the wavy plate case were compared to the experimental findings, and the Towel model for a flat plate [3]. In the second stage of this work 3-D CFD simulations and experimental study has been performed for wetting of a structured packing element and packing sheet consisting of three elements from the type Rombopak 4M, which is a product of the company Kuhni, Switzerland. The hydrodynamics parameters of a packed column, e. i. the degree of wetting, the interfacial area and liquid hold-up have been depicted from the CFD simulations for different liquid systems and liquid loads. Flow patterns on the degree of wetting have been compared to that of the experiments, where the experimental values for the degree of wetting were estimated from the snap shooting of the flow on the packing sheet in a test rig. A new model to describe the hydrodynamics of packed columns equipped with Rombopak 4M was derived with help of the CFD–simulation results. The model predicts the degree of wetting, the specific or interfacial area and liquid hold-up at different flow conditions. This model was compared to Billet & Schultes [6], the SRP model Rocha et al. [7-9], to Shi & Mersmann [10] and others. Since the pressure drop is one of the most important parameter in packed columns especially for vacuum operating columns, few CFD simulations were performed to estimate the dry pressure drop in a structured and flat packing element and were compared to the experimental results. It was found a good agreement from one side, between the experimental and the CFD simulation results, and from the other side between the simulations and theoretical models for the rivulet flow on an inclined plate. The flow patterns and liquid spreading behaviour on the packing element agrees well with the experimental results. The VOF (Volume of Fluid) was found very sensitive to different liquid properties and can be used in optimization of the packing geometries and revealing critical details of wetting and film flow. An extension of this work to perform CFD simulations for the flow inside a block of the packing to get a detailed picture about the interaction between the liquid and packing surfaces is recommended as further perspective.

The primary object of this work is the development of a robust, accurate and efficient time integrator for the dynamics of flexible multibody systems. Particularly a unified framework for the computational dynamics of multibody systems consisting of mass points, rigid bodies and flexible beams forming open kinematic chains or closed loop systems is developed. In addition, it aims at the presentation of (i) a focused survey of the Lagrangian and Hamiltonian formalism for dynamics, (ii) five different methods to enforce constraints with their respective relations, and (iii) three alternative ways for the temporal discretisation of the evolution equations. The relations between the different methods for the constraint enforcement in conjunction with one specific energy-momentum conserving temporal discretisation method are proved and their numerical performances are compared by means of theoretical considerations as well as with the help of numerical examples.

With the burgeoning computing power available, multiscale modelling and simulation has these days become increasingly capable of capturing the details of physical processes on different scales. The mechanical behavior of solids is oftentimes the result of interaction between multiple spatial and temporal scales at different levels and hence it is a typical phenomena of interest exhibiting multiscale characteristic. At the most basic level, properties of solids can be attributed to atomic interactions and crystal structure that can be described on nano scale. Mechanical properties at the macro scale are modeled using continuum mechanics for which we mention stresses and strains. Continuum models, however they offer an efficient way of studying material properties they are not accurate enough and lack microstructural information behind the microscopic mechanics that cause the material to behave in a way it does. Atomistic models are concerned with phenomenon at the level of lattice thereby allowing investigation of detailed crystalline and defect structures, and yet the length scales of interest are inevitably far beyond the reach of full atomistic computation and is rohibitively expensive. This makes it necessary the need for multiscale models. The bottom line and a possible avenue to this end is, coupling different length scales, the continuum and the atomistics in accordance with standard procedures. This is done by recourse to the Cauchy-Born rule and in so doing, we aim at a model that is efficient and reasonably accurate in mimicking physical behaviors observed in nature or laboratory. In this work, we focus on concurrent coupling based on energetic formulations that links the continuum to atomistics. At the atomic scale, we describe deformation of the solid by the displaced positions of atoms that make up the solid and at the continuum level deformation of the solid is described by the displacement field that minimize the total energy. In the coupled model, continuum-atomistic, a continuum formulation is retained as the overall framework of the problem and the atomistic feature is introduced by way of constitutive description, with the Cauchy-Born rule establishing the point of contact. The entire formulation is made in the framework of nonlinear elasticity and all the simulations are carried out within the confines of quasistatic settings. The model gives direct account to measurable features of microstructures developed by crystals through sequential lamination.

Nowadays piezoelectric and ferroelectric materials are becoming more and more an interesting part of smart materials in scientific and engineering applications. Precision machining in manufacturing, micropositioning in metrology, common rail systems with piezo fuel injection control in automobile industry, and ferroelectric random access memories (FRAM) in microelectromechanical systems (MEMS) besides commercial piezo actuators and sensors can be very good examples for the application of piezoceramic and ferroelectric materials. In spite of having good characteristics, piezoelectric and ferroelectric materials have significant nonlinearities, which limit the applications in high performance usage. Domain switching (ferroelastic or ferroelectric) is the main reason for the nonlinearity of ferroelectric materials. External excessive electromechanical loads (mechanical stress and electric field) are driving forces for domain switching. In literature, various important experiments related to the non-linear properties of piezoelectric and ferroelectric materials are reported. Simulations of nonlinear properties of piezoelectric and ferroelectric materials based on physical insights of the material have been performed during the last two decades by using micromechanical and phenomenological models. The most significant experiments and models are deeply discussed in the literature survey. In this thesis the nonlinear behaviour of tetragonal perovskite type piezoceramic materials is simulated theoretically using two and three dimensional micromechanical models which are based on physical insights of the material. In the simulations a bulk piezoceramic material which has numerous grains is considered. Each grain has random orientation in properties of polarization and strain. Randomness of orientations is given by Euler angles equally distributed between \(0\) and \(2\pi\). Each element in the micromechanical model has been assumed to have the same properties of the real piezoelectric grain. In the first part of the simulations, quasi-static characteristics of piezoelectric materials are investigated by applying cyclic, rate independent, bipolar, uni-axial and external electrical loading with an amplitude of 2 kV/mm gradually starting from zero value in virgin state. Moreover, the simulations are undertaken for these materials which are subjected to quasi-static, uni-polar, uni-axial mechanical stress, namely compressive stress. The calculations are performed at each element based on linear constitutive equations, nonlinear domain switching and a probability theory for domain switching. In order to fit the simulations to the experimental data, some parameters such as spontaneous polarization, spontaneous strain, piezoelectric and dielectric constants are chosen from literature. The domain switching of each grain is determined by an electromechanical energy criterion. Depending on the actual energy related to a critical energy a certain probability is introduced for domain switching of the polarization direction. Same energy levels are assumed in the electromechanical energy relation for different types of domain switching like 90º and 180º for perovskite type tetragonal or 70.5º and 109.5º for rhombohedral microstructures. It is assumed that intergranular effects between grains can be modelled by such probability functions phenomenologically. The macroscopic response of the material to the applied electromechanical loading is calculated by using Euler transformations and averaging the individual grains. Properties of piezoelectric materials under fixed mechanical stresses are also investigated by applying constant compressive stress in addition to cyclic electrical loading in the simulations. Compressive stress is applied and kept constant before cyclic bipolar electrical loading is implemented. In the following chapters, a three-dimensional micromechanical model is extended for the simulation of the rate dependent properties of certain perovskite type tetragonal piezoelectric materials. The frequency dependent micromechanical model is now not only based on linear constitutive and nonlinear domain switching but also linear kinetics theories. The material is loaded both electrically and mechanically in separate manner with an alternating electrical voltage and mechanical stress values of various moderate frequencies, which are in the order of 0.01 Hz to 1 Hz. Electromechanical energy equation in combination with a probability function is again used to determine the onset of the domain switching inside the grains. The propagation of the domain wall during the domain switching process in grains is modelled by means of linear kinetics relations after a new domain nucleates. Electric displacement versus electric field hysteresis loops, mechanical strain versus mechanical stress and electric displacement versus mechanical stress for different frequencies and amplitudes of the alternating electric fields and compressive stresses are simulated and presented. A simple micromechanical model without using probabilistic approach is compared with the one that takes it into account. Both models give important insights into the rate dependency of piezoelectric materials, which was observed in some experiments reported in the literature. Intergranular effects are other significant factors for nonlinearities of polycrystalline ferroelectric materials. Even piezoelectric actuators and sensors show nonlinearities when they are operated with electrical loading, which is much lower than the coercive electric field level. Intergranular effects are the main cause of such small hysteresis loops. In the corresponding chapter, two basic field effects which are electrical and mechanical are taken into account for the consideration of intergranular effects micromechanically in the simulations of the two dimensional model. Therefore, a new electromechanical energy equation for the threshold of domain switching is introduced to explain nonlinearities stemming from both domain switching and intergranular effects. The material parameters like coercive electric field and critical spontaneous polarization or strain quantities are not implemented in the electromechanical energy relation. But, this relation contains new parameters which consider both mechanical and electrical field characteristics of neighbouring elements. By using this new model, mechanical strain versus electric field butterfly curves under small electrical loading conditions are also simulated. Hence, a rate dependent concept is applied in butterfly curves by means of linear kinetics model. As a result, the simulations have better matching with corresponding experiments in literature. In the next step, the model can be extended in three dimensional case and the parameters of electromechanical energy relation can be improved in order to get better simulations of nonlinear properties of polycrystalline piezoelectric materials.

Discontinuities can appear in different fields of mechanics. Some examples where discontinuities arise are more obvious such as the formation of cracks. Other sources of discontinuities are less apparent such as interfaces between different materials. Furthermore continuous fields with steep gradients can also be considered as discontinuous fields. This work aims at the inclusion of arbitrary discontinuities within the finite element method. Although the finite element method is the most sophisticated numerical tool in modern engineering, the inclusion of discontinuities is still a challenging task. Traditionally within finite the framework of FE methods discontinuities are modeled explicitely by the construction of the mesh. Thus, when a fixed mesh is used, the position of the discontinuity is prescribed by the location of interelement boundaries and not by the physical situation. The simulation of crack growth requires a frequent adaption of the mesh and that can be a difficult and computationally expensive task. Thus a more flexible numerical approach is needed which leads to the mesh-independent representation of the discontinuity. A challenging field where the accurate description of discontinuities is of vital importance is the modeling of failure in engineering materials. The load capacity of a structure is limited by the material strength. If the load limit is exceeded failure zones arise and increase. Representative examples of failure mechanisms are are cracks in brittle materials or shear bands in metals or soils. Failure processes are often accompanied by a strain softening material behaviour (decreasing load carrying capacity with increasing strain at a material point). It is known that the inclusion of strain softening material behaviour within a continuum description requires regularization techniques to preserve the well- posedness of the governing equations. One possibility is the consideration of non-local or gradient terms in the constitutive equations but these approaches require a sufficiently fine discretization in the localization zone, which leads to a high numerical effort. If the extent of the failure zone and the failure process to the point of the development of discrete cracks is considered it seems reasonable to include strong discontinuities. In the framework of fracture mechanics the inclusion of displacement jumps is intuitively comprehensible. However, the modeling of localized failure processes demands the consideration of inelastic material behaviour. Cohesive zone models represent an approach which is especially suited for the incorporation within the finite element framework. It is supposed that cohesive tractions are transmitted between the discontinuity surfaces. These tractions are constitutively prescribed by a phenomenological traction separation law and thus allow for the modeling of different inelastic mechanisms, like micro-crack evolution, initiation of voids, plastic flow or crack bridging. The incorporation of a displacement discontinuity in combination with a cohesive traction separation law leads to a sound model to describe failure processes and crack propagation. Another area where the existence of discontinuities is not as obvious is the occurence of material interfaces, inclusions or holes. The accurate modeling of such internal interfaces is important to predict the mechanical behaviour of components. The present discontinuity is of different nature: the displacement field is continuous but there is a jump in the strains, which is denoted by the expression weak discontinuity. Usually in FE methods material interfaces are taken into account by the mesh construction. But if the structure exhibits multiple inclusions of complex geometry it can be advantageous if the interface does not have to be meshed. And when we look at at problems where the interface moves with time, e. g. phase transformation, the mesh-independent modeling of the weak discontinuities naturally holds major advantages. The greatest challenge in the modeling of discontinuities is their incorporation into numerical methods. The focus of the present work is the development, analysis and application of a finite element approach to model mesh-independent discontinuities. The method shall be robust and flexible to be applicable to both, strong and weak discontinuities.

In contrast to the spatial motion setting, the material motion setting of continuum mechanics is concerned with the response to variations of material placements of particles with respect to the ambient material. The material motion point of view is thus extremely prominent when dealing with defect mechanics to which it has originally been introduced by Eshelby more than half a century ago. Its primary unknown, the material deformation map is governed by the material motion balance of momentum, i.e. the balance of material forces on the material manifold in the sense of Eshelby. Material (configurational) forces are concerned with the response to variations of material placements of 'physical particles' with respect to the ambient material. Opposed to that, the common spatial (mechanical) forces in the sense of Newton are considered as the response to variations of spatial placements of 'physical particles' with respect to the ambient space. Material forces as advocated by Maugin are especially suited for the assessment of general defects as inhomogeneities, interfaces, dislocations and cracks, where the material forces are directly related to the classical J-Integral in fracture mechanics, see also Gross & Seelig. Another classical example of a material - or rather configurational - force is emblematized by the celebrated Peach-Koehler force, see e.g. the discussion in Steinmann. The present work is mainly divided in four parts. In the first part we will introduce the basic notions of the mechanics and numerics of material forces for a quasi-static conservative mechanical system. In this case the internal potential energy density per unit volume characterizes a hyperelastic material behaviour. In the first numerical example we discuss the reliability of the material force method to calculate the vectorial J-integral of a crack in a Ramberg-Osgood type material under mode I loading and superimposed T-stresses. Secondly, we study the direction of the single material force acting as the driving force of a kinked crack in a geometrically nonlinear hyperelastic Neo-Hooke material. In the second part we focus on material forces in the case of geometrically nonlinear thermo-hyperelastic material behaviour. Therefore we adapt the theory and numerics to a transient coupled problem, and elaborate the format of the Eshelby stress tensor as well as the internal material volume forces induced by the gradient of the temperature field. We study numerically the material forces in a bimaterial bar under tension load and the time dependent evolution of material forces in a cracked specimen. The third part discusses the material force method in the case of geometrically nonlinear isotropic continuum damage. The basic equations are similar to those of the thermo-hyperelastic problem but we introduce an alternative numerical scheme, namely an active set search algorithm, to calculate the damage field as an additional degree of freedom. With this at hand, it is an easy task to obtain the gradient of the damage field which induces the internal material volume forces. Numeric examples in this part are a specimen with an elliptic hole with different semi-axis, a center cracked specimen and a cracked disc under pure mode I loading. In the fourth part of this work we elaborate the format of the Eshelby stress tensor and the internal material volume forces for geometrically nonlinear multiplicative elasto-plasticity. Concerning the numerical implementation we restrict ourselves to the case of geometrically linear single slip crystal plasticity and compare here two different numerical methods to calculate the gradient of the internal variable which enters the format of the internal material volume forces. The two numerical methods are firstly, a node point based approach, where the internal variable is addressed as an additional degree of freedom, and secondly, a standard approach where the internal variable is only available at the integration points level. Here a least square projection scheme is enforced to calculate the necessary gradients of this internal variable. As numerical examples we discuss a specimen with an elliptic inclusion and an elliptic hole respectively and, in addition, a crack under pure mode I loading in a material with different slip angles. Here we focus on the comparison of the two different methods to calculate the gradient of the internal variable. As a second class of numerical problems we elaborate and implement a geometrically linear von Mises plasticity with isotropic hardening. Here the necessary gradients of the internal variables are calculated by the already mentioned projection scheme. The results of a crack in a material with different hardening behaviour under various additional T-stresses are given.

This thesis aims at an overall improvement of the diffusion coefficient predictions. For this reason the theoretical determination of diffusion, viscosity, and thermodynamics in liquid systems is discussed. Furthermore, the experimental determination of diffusion coefficients is also part of this work. All investigations presented are carried out for organic binary liquid mixtures. Diffusion coefficient data of 9 highly nonideal binary mixtures are reported over the whole concentration range at various temperatures, (25, 30, and 35) °C. All mixtures investigated in a Taylor dispersion apparatus consist of an alcohol (ethanol, 1-propanol, or 1-butanol) dissolved in hexane, cyclohexane, carbon tetrachloride, or toluene. The uncertainty of the reported data is estimated to be within 310-11 m2s-1. To compute the thermodynamic correction factor an excess Gibbs energy model is required. Therefore, the applicability of COSMOSPACE to binary VLE predictions is thoroughly investigated. For this purpose a new method is developed to determine the required molecular parameters such as segment types, areas, volumes, and interaction parameters. So-called sigma profiles form the basis of this approach which describe the screening charge densities appearing on a molecule’s surface. To improve the prediction results a constrained two-parameter fitting strategy is also developed. These approaches are crucial to guarantee the physical significance of the segment parameters. Finally, the prediction quality of this approach is compared to the findings of the Wilson model, UNIQUAC, and the a priori predictive method COSMO-RS for a broad range of thermodynamic situations. The results show that COSMOSPACE yields results of similar quality compared to the Wilson model, while both perform much better than UNIQUAC and COSMO-RS. Since viscosity influences also the diffusion process, a new mixture viscosity model has been developed on the basis of Eyring’s absolute reaction rate theory. The nonidealities of the mixture are accounted for with the thermodynamically consistent COSMOSPACE approach. The required model and component parameters are derived from sigma-profiles, which form the basis of the a priori predictive method COSMO-RS. To improve the model performance two segment parameters are determined from a least-squares analysis to experimental viscosity data, whereas a constraint optimisation procedure is applied. In this way the parameters retain their physical meaning. Finally, the viscosity calculations of this approach are compared to the findings of the Eyring-UNIQUAC model for a broad range of chemical mixtures. These results show that the new Eyring-COSMOSPACE approach is superior to the frequently employed Eyring-UNIQUAC method. Finally, on the basis of Eyring’s absolute reaction rate theory a new model for the Maxwell-Stefan diffusivity has been developed. This model, an extension of the Vignes equation, describes the concentration dependence of the diffusion coefficient in terms of the diffusivities at infinite dilution and an additional excess Gibbs energy contribution. This energy part allows the explicit consideration of thermodynamic nonidealities within the modelling of this transport property. If the same set of interaction parameters, which has been derived from VLE data, is applied for this part and for the thermodynamic correction, a theoretically sound modelling of VLE and diffusion can be achieved. The influence of viscosity and thermodynamics on the model accuracy is thoroughly investigated. For this purpose diffusivities of 85 binary mixtures consisting of alkanes, cycloalkanes, halogenated alkanes, aromatics, ketones, and alcohols are computed. The average relative deviation between experimental data and computed values is approximately 8 % depending on the choice of the gE-model. These results indicate that this model is superior to some widely used methods. In summary, it can be said that the new approach facilitates the prediction of diffusion coefficients. The final equation is mathematically simple, universally applicable, and the prediction quality is as good as other models recently developed without having to worry about additional parameters, like pure component physical property data, self diffusion coefficients, or mixture viscosities. In contrast to many other models, the influence of the mixture viscosity can be omitted. Though a viscosity model is not required in the prediction of diffusion coefficients with the new equation, the models presented in this work allow a consistent modelling approach of diffusion, viscosity, and thermodynamics in liquid systems.

Within the last decades, a remarkable development in materials science took place -- nowadays, materials are not only constructed for the use of inert structures but rather designed for certain predefined functions. This innovation was accompanied with the appearance of smart materials with reliable recognition, discrimination and capability of action as well as reaction. Even though ferroelectric materials serve smartly in real applications, they also possess several restrictions at high performance usage. The behavior of these materials is almost linear under the action of low electric fields or low mechanical stresses, but exhibits strong non-linear response under high electric fields or mechanical stresses. High electromechanical loading conditions result in a change of the spontaneous polarization direction with respect to individual domains, which is commonly referred to as domain switching. The aim of the present work is to develop a three-dimensional coupled finite element model, to study the rate-independent and rate-dependent behavior of piezoelectric materials including domain switching based on a micromechanical approach. The proposed model is first elaborated within a two-dimensional finite element setting for piezoelectric materials. Subsequently, the developed two-dimensional model is extended to the three-dimensional case. This work starts with developing a micromechanical model for ferroelectric materials. Ferroelectric materials exhibit ferroelectric domain switching, which refers to the reorientation of domains and occurs under purely electrical loading. For the simulation, a bulk piezoceramic material is considered and each grain is represented by one finite element. In reality, the grains in the bulk ceramics material are randomly oriented. This property is taken into account by applying random orientation as well as uniform distribution for individual elements. Poly-crystalline ferroelectric materials at un-poled virgin state can consequently be characterized by randomly oriented polarization vectors. Energy reduction of individual domains is adopted as a criterion for the initiation of domain switching processes. The macroscopic response of the bulk material is predicted by classical volume-averaging techniques. In general, domain switching does not only depend on external loads but also on neighboring grains, which is commonly denoted as the grain boundary effect. These effects are incorporated into the developed framework via a phenomenologically motivated probabilistic approach by relating the actual energy level to a critical energy level. Subsequently, the order of the chosen polynomial function is optimized so that simulations nicely match measured data. A rate-dependent polarization framework is proposed, which is applied to cyclic electrical loading at various frequencies. The reduction in free energy of a grain is used as a criterion for the onset of the domain switching processes. Nucleation in new grains and propagation of the domain walls during domain switching is modeled by a linear kinetics theory. The simulated results show that for increasing loading frequency the macroscopic coercive field is also increasing and the remanent polarization increases at lower loading amplitudes. The second part of this work is focused on ferroelastic domain switching, which refers to the reorientation of domains under purely mechanical loading. Under sufficiently high mechanical loading, however, the strain directions within single domains reorient with respect to the applied loading direction. The reduction in free energy of a grain is used as a criterion for the domain switching process. The macroscopic response of the bulk material is computed for the hysteresis curve (stress vs strain) whereby uni-axial and quasi-static loading conditions are applied on the bulk material specimen. Grain boundary effects are addressed by incorporating the developed probabilistic approach into this framework and the order of the polynomial function is optimized so that simulations match measured data. Rate dependent domain switching effects are captured for various frequencies and mechanical loading amplitudes by means of the developed volume fraction concept which relates the particular time interval to the switching portion. The final part of this work deals with ferroelectric and ferroelastic domain switching and refers to the reorientation of domains under coupled electromechanical loading. If this free energy for combined electromechanical loading exceeds the critical energy barrier elements are allowed to switch. Firstly, hysteresis and butterfly curves under purely electrical loading are discussed. Secondly, additional mechanical loads in axial and lateral directions are applied to the specimen. The simulated results show that an increasing compressive stress results in enlarged domain switching ranges and that the hysteresis and butterfly curves flatten at higher mechanical loading levels.

This thesis deals with the development of thermoplastic polyolefin elastomers using recycled polyolefins and ground tyre rubber (GTR). The disposal of worn tyres and their economic recycling mean a great challenge nowadays. Material recycling is a preferred way in Europa owing to legislative actions and ecological arguments. This first step with worn tyres is already done in this direc-tion as GTR is available in different fractions in guaranteed quality. As the traditional applications of GTR are saturated, there is a great demand for new, value-added products containing GTR. So, the objective of this work was to convert GTR by reac-tive blending with polyolefins into thermoplastic elastomers (TPE) of suitable me-chanical and rheological properties. It has been established that bituminous reclamation of GTR prior to extrusion melt compounding with polyolefins is a promising way of TPE production. By this way the sol-content (acetone soluble fraction) of the GTR increases and the GTR particles can be better incorporated in the corresponding polyolefin matrix. The adhesion be-tween GTR and matrix is given by molecular intermingling in the resulting interphase. GTR particles of various production and mean particle size were involved in this study. As polyolefins recycled low-density polyethylene (LDPE), recycled high-density polyethylene (HDPE) and polypropylene (PP) were selected. First, the opti-mum conditions for the GTR reclamation in bitumen were established (160 °C < T < 180 °C; time ca. 4 hours). Polyolefin based TPEs were produced after GTR reclamation in extrusion compounding. Their mechanical (tensile behaviour, set properties), thermal (dynamic-mechanical thermal analysis, differential scanning calorimetry) and rheological properties (both in low- and high-shear rates ) were determined. The PE-based blends contained an ethylene/propylene/diene (EPDM) rubber as compatibilizer and their composition was as follows: PE/EPDM/GTR:bitumen = 50/25/25:25. The selected TPEs met the most important criterion, i.e. elongation at break > 100 %; compression set < 50%. The LDPE-based TPE (TPE(LDPE)) showed better me-chanical performance compared to the TPE(HDPE). This was assigned to the higher crystallinity of the HDPE. The PP-based blends of the compositions PP/(GTR-bitumen) 50/50 and 25/75, whereby the ratio of GTR/bitumen was 60/40, outperformed those containing non-reclaimed GTR. The related blends showed also a better compatibility with a PP-based commercial thermoplastic dynamic vulcanizate (TDV). Surprisingly, the mean particle size of the GTR, varied between < 0.2 and 0.4-0.7 mm, had a small effect on the mechanical properties, however somewhat larger for the rheological behaviour of the TPEs produced.

In the present work, various aspects of the mixed continuum-atomistic modelling of materials are studied, most of which are related to the problems arising due to a development of microstructures during the transition from an elastic to plastic description within the framework of continuum-atomistics. By virtue of the so-called Cauchy-Born hypothesis, which is an essential part of the continuum-atomistics, a localization criterion has been derived in terms of the loss of infinitesimal rank-one convexity of the strain energy density. According to this criterion, a numerical yield condition has been computed for two different interatomic energy functions. Therewith, the range of the Cauchy-Born rule validity has been defined, since the strain energy density remains quasiconvex only within the computed yield surface. To provide a possibility to continue the simulation of material response after the loss of quasiconvexity, a relaxation procedure proposed by Tadmor et al. leading necessarily to the development of microstructures has been used. Thereby, various notions of convexity have been overviewed in details. Alternatively to the above mentioned criterion, a stability criterion has been applied to detect the critical deformation. For the study in the postcritical region, the path-change procedure proposed by Wagner and Wriggers has been adapted for the continuum-atomistic and modified. To capture the deformation inhomogeneity arising due to the relaxation, the Cauchy-Born hypothesis has been extended by assumption that it represents only the 1st term in the Taylor's series expansion of the deformation map. The introduction of the 2nd, quadratic term results in the higher-order materials theory. Based on a simple computational example, the relevance of this theory in the postcritical region has been shown. For all simulations including the finite element examples, the development tool MATLAB 6.5 has been used.

The polydispersive nature of the turbulent droplet swarm in agitated liquid-liquid contacting equipment makes its mathematical modelling and the solution methodologies a rather sophisticated process. This polydispersion could be modelled as a population of droplets randomly distributed with respect to some internal properties at a specific location in space using the population balance equation as a mathematical tool. However, the analytical solution of such a mathematical model is hardly to obtain except for particular idealized cases, and hence numerical solutions are resorted to in general. This is due to the inherent nonlinearities in the convective and diffusive terms as well as the appearance of many integrals in the source term. In this work two conservative discretization methodologies for both internal (droplet state) and external (spatial) coordinates are extended and efficiently implemented to solve the population balance equation (PBE) describing the hydrodynamics of liquid-liquid contacting equipment. The internal coordinate conservative discretization techniques of Kumar and Ramkrishna (1996a, b) originally developed for the solution of PBE in simple batch systems are extended to continuous flow systems and validated against analytical solutions as well as published experimental droplet interaction functions and hydrodynamic data. In addition to these methodologies, we presented a conservative discretization approach for droplet breakage in batch and continuous flow systems, where it is found to have identical convergence characteristics when compared to the method of Kumar and Ramkrishna (1996a). Apart from the specific discretization schemes, the numerical solution of droplet population balance equations by discretization is known to suffer from inherent finite domain errors (FDE). Two approaches that minimize the total FDE during the solution of the discrete PBEs using an approximate optimal moving (for batch) and fixed (for continuous systems) grids are introduced (Attarakih, Bart & Faqir, 2003a). As a result, significant improvements are achieved in predicting the number densities, zero and first moments of the population. For spatially distributed populations (such as extraction columns) the resulting system of partial differential equations is spatially discretized in conservative form using a simplified first order upwind scheme as well as first and second order nonoscillatory central differencing schemes (Kurganov & Tadmor, 2000). This spatial discretization avoids the characteristic decomposition of the convective flux based on the approximate Riemann Solvers and the operator splitting technique required by classical upwind schemes (Karlsen et al., 2001). The time variable is discretized using an implicit strongly stable approach that is formulated by careful lagging of the nonlinear parts of the convective and source terms. The present algorithms are tested against analytical solutions of the simplified PBE through many case studies. In all these case studies the discrete models converges successfully to the available analytical solutions and to solutions on relatively fine grids when the analytical solution is not available. This is accomplished by deriving five analytical solutions of the PBE in continuous stirred tank and liquid-liquid extraction column for especial cases of breakage and coalescence functions. As an especial case, these algorithms are implemented via a windows computer code called LLECMOD (Liquid-Liquid Extraction Column Module) to simulate the hydrodynamics of general liquid-liquid extraction columns (LLEC). The user input dialog makes the LLECMOD a user-friendly program that enables the user to select grids, column dimensions, flow rates, velocity models, simulation parameters, dispersed and continuous phases chemical components, and droplet phase space-time solvers. The graphical output within the windows environment adds to the program a distinctive feature and makes it very easy to examine and interpret the results very quickly. Moreover, the dynamic model of the dispersed phase is carefully treated to correctly predict the oscillatory behavior of the LLEC hold up. In this context, a continuous velocity model corresponding to the manipulation of the inlet continuous flow rate through the control of the dispersed phase level is derived to get rid of this behavior.

A general framework for the thermodynamics of open systems is developed in the spatial and the material setting. Special emphasis is placed on the balance of mass which is enhanced by additional source and flux terms. Different solution strategies within the finite element technique are derived and compared. A number of numerical examples illustrates the features of the proposed approach.

In this thesis, the enhanced Galerkin (eG) finite element method in time is presented. The eG method leads to higher order accurate energy and momentum conserving time integrators for the underlying finite-dimensional Hamiltonian systems. This thesis is concerned with particle dynamics and semi-discrete nonlinear elastodynamics. The conservation is generally related to the collocation property of the eG method. The momentum conservation renders the Gaussian quadrature and the energy conservation is obtained by using a new projection technique. An objective time discretisation of the used strain measures avoids artificial strains for large superimposed rigid body motions. The numerical examples show the well long term performance in the presence of stiffness as well as for calculating large-strain motions.

The goal of this thesis is a physically motivated and thermodynamically consistent formulation of higher gradient inelastic material behavior. Thereby, the influence of the material microstructure is incorporated. Next to theoretical aspects, the thesis is complemented with the algorithmic treatment and numerical implementation of the derived model. Hereby, two major inelastic effects will be addressed: on the one hand elasto-plastic processes and on the other hand damage mechanisms, which will both be modeled within a continuum mechanics framework.