Kaiserslautern - Fachbereich Physik
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Using molecular dynamics simulations, the adsorption and diffusion of doxorubicin drug molecules in boron nitride nanotubes are investigated. The interaction between doxorubicin and the nanotube is governed by van der Waals attraction. We find strong adsorption of doxorubicin to the wall for narrow nanotubes (radius of 9 Å). For larger radii (12 and 15 Å), the adsorption energy decreases, while the diffusion coefficient of doxorubicin increases. It does, however, not reach the values of pure water, as adsorption events still hinder the doxorubicin mobility. It is concluded that nanotubes wider than around 4 nm diameter can serve as efficient drug containers for targeted drug delivery of doxorubicin in cancer chemotherapy.
Lubricated tribological contact processes are important in both nature and in many technical applications. Fluid lubricants play an important role in contact processes, e.g. they reduce friction and cool the contact zone. The fundamentals of lubricated contact processes on the atomistic scale are, however, today not fully understood. A lubricated contact process is defined here as a process, where two solid bodies that are in close proximity and eventually in parts in direct contact, carry out a relative motion, whereat the remaining volume is submersed by a fluid lubricant. Such lubricated contact processes are difficult to examine experimentally. Atomistic simulations are an attractive alternative for investigating the fundamentals of such processes. In this work, molecular dynamics simulations were used for studying different elementary processes of lubricated tribological contacts. A simplified, yet realistic simulation setup was developed in this work for that purpose using classical force fields. In particular, the two solid bodies were fully submersed in the fluid lubricant such that the squeeze-out was realistically modeled. The velocity of the relative motion of the two solid bodies was imposed as a boundary condition. Two types of cases were considered in this work: i) a model system based on synthetic model substances, which enables a direct, but generic, investigation of molecular interaction features on the contact process; and ii) real substance systems, where the force fields describe specific real substances. Using the model system i), also the reproducibility of the findings obtained from the computer experiments was critically assessed. In most cases, also the dry reference case was studied. Both mechanical and thermodynamic properties were studied -- focusing on the influence of lubrication. The following properties were studied: The contact forces, the coefficient of friction, the dislocation behavior in the solid, the chip formation and the formation of the groove, the squeeze-out behavior of the fluid in the contact zone, the local temperature and the energy balance of the system, the adsorption of fluid particles on the solid surfaces, as well as the formation of a tribofilm. Systematic studies were carried out for elucidating the influence of the wetting behavior, the influence of the molecular architecture of the lubricant, and the influence of the lubrication gap height on the contact process. As expected, the presence of a fluid lubricant reduces the temperature in the vicinity of the contact zone. The presence of the lubricant is, moreover, found to have a significant influence on the friction and on the energy balance of the process. The presence of a lubricant reduces the coefficient of friction compared to a dry case in the starting phase of a contact process, while lubricant molecules remain in the contact zone between the two solid bodies. This is a result of an increased normal and slightly decreased tangential force in the starting phase. When the fluid molecules are squeezed out with ongoing contact time and the contact zone is essentially dry, the coefficient of friction is increased by the presence of a fluid compared to a dry case. This is attributed to an imprinting of individual fluid particles into the solid surface, which is energetically unfavorable. By studying the contact process in a wide range of gap height, the entire range of the Stribeck curve is obtained from the molecular simulations. Thereby, the three main lubrication regimes of the Stribeck curve and their transition regions are covered, namely boundary lubrication (significant elastic and plastic deformation of the substrate), mixed lubrication (adsorbed fluid layers dominate the process), and hydrodynamic lubrication (shear flow is set up between the surface and the asperity). The atomistic effects in the different lubrication regimes are elucidated. Notably, the formation of a tribofilm is observed, in which lubricant molecules are immersed into the metal surface. The formation of a tribofilm is found to have important consequences for the contact process. The work done by the relative motion is found to mainly dissipate and thereby heat up the system. Only a minor part of the work causes plastic deformation. Finally, the assumptions, simplifications, and approximations applied in the simulations are critically discussed, which highlights possible future work.
Functional structures as well as materials provided by nature have always been a great source of inspiration for new technologies. Adapting and improving the discovered concepts, however, demands a detailed understanding of their working principles, while employing natural materials for fabrication tasks requires suitable functionalization and modification.
In this thesis, the white scales of the beetle Cyphochilus are examined in order to reveal unknown aspects of their light transport properties. In addition, the monomer of the material they are made of is utilized for 3D microfabrication.
White beetle scales have been fascinating scientists for more than a decade because they display brilliant whiteness despite their small thickness and the low refractive index contrast. Their optical properties arise from highly efficient light scattering within the disordered intra-scale network structure.
To gain a better understanding of the scattering properties, several previous studies have investigated the light transport and its connection to the structural anisotropy with the aid of diffusion theory. While this framework allows to relate the light scattering to macroscopic transport properties, an accurate determination of the effective refractive index of the structure is required. Due to its simplicity, the Maxwell-Garnett mixing rule is frequently used for this task, although its constraint to particle and feature sizes much smaller than the wavelength is clearly violated for the scales.
To provide a correct calculation of the effective refractive index, here, finite-difference time-domain simulations are used to systematically examine the impact of size effects on the effective refractive index. Deploying this simulation approach, the Maxwell-Garnett mixing rule is shown to break down for large particles. In contrast, it is found that a quadratic polynomial function describes the effective refractive index in close approximation, while its coefficients can be obtained from an empirical linear function. As a result, a simple mixing rule is reported that unambiguously surpasses classical mixing rules when composite media containing large feature sizes are considered. This is important not only for the accurate description of white beetle scales, but also for other turbid media, such as biological tissues in opto-biomedical diagnostics.
Describing light transport by means of diffusion theory moreover neglects any coherent effects, such as interference. Hence, their impact on the generation of brilliant whiteness is currently unknown. To shed a light on their role, spatial- and time-resolved light scattering spectromicroscopy is applied to investigate the scales and a model structure of them based on disordered Bragg stacks. For both structures the occurrence of weakly localized photonic modes, i.e., closed scattering loops, is observed, which is further verified in accompanying simulations. As shown in this thesis, leakage from these random photonic modes contributes at least 20% to the overall reflected light. This reveals the importance of coherent effects for a complete description of the underlying light transport properties; an aspect that is entirely missing in the purely diffusive transport presumed so far. Identifying the importance of weak localization for the generation of brilliant whiteness paves the way to further enhance the design of efficient optical scattering media, an issue that recently drawn great attention.
Unlike their plant-based counterparts, rigid carbohydrates, such as chitin, are currently unavailable for 3D microfabrication via direct laser writing, despite their great significance in the animal kingdom for the construction of functional microstructures. To overcome this gap, the monomeric unit of chitin, N-acetyl-D-glucosamine, is here functionalized to serve as a photo-crosslinkable monomer in a non-hydrogel photoresist. Since all previous photoresists based on animal carbohydrates are in the form of hydrogel formulations, a new group of photoresists is established for direct laser writing.
Moreover, it is exhibited that the sensitization effect, previously used only in the context of UV curing, can be successfully transferred to direct laser writing to increase the maximum writing speed. This effect is based on the beneficial combination of two photoinitiators.
In this, one photoinitiator is an efficient crosslinking agent for the monomer used, but a rather poor two-photon absorber. The other photoinitiator (called sensitizer) possesses, conversely, a much higher two-photon absorption coefficient at the applied wavelength but is not well suited as a crosslinking agent. In combination, the energy absorbed by the sensitizer is passed to the photoinitiator, resulting in the formation of radicals needed to start the polymerization. As this greatly increases the rate at which the photoinitiator is radicalized, resists containing a photoinitiator and a sensitizer are shown to outperform resists containing only one of the components. Deploying the sensitization effect in direct laser writing therefore offers a simple way to individually tune the crosslinking ability and the two-photon absorption properties by combining existing compounds, compared to the costly chemical synthesis of novel, customized photoinitiators.
With the transition of fluid-capillary-based “Lab on a chip 1.0″ concepts in analytical chemistry to “Lab on a chip
2.0″ approaches relying on distinct fluid droplets (“digital microfluidics”, DMF), the need for reliable methods for
droplet actuation has increasingly come into focus. One possible approach is based on “electrowetting on
dielectric” (EWOD). This technique has the disadvantage that any possible desired later positions of the droplets
on the chip have to be defined prior to chip realization because one of the EWOD electrode layers has to be
structured accordingly. “Optoelectrowetting” (OEW) goes a step further in the sense that the later droplet positions
do not have to be known before, and none of the electrode layers has to be structured. Instead, the
electrical parameters of the layer sequence can be altered locally by an impinging (and movable) light spot.
Although some research groups have succeeded in demonstrating OEW actuation of droplets, the optimization of
the relevant parameters of the layer sequence and the droplet – at least half a dozen parameters altogether – is
tedious and not straight-forward. In this contribution, for optimization purposes, the equations governing OEW
are revisited and altered again, e.g., by numerical implementation of the experimentally well-known saturation
of the contact angle change. Additionally, a Nelder-Mead algorithm is applied to find the parameters, on which
the optimization has to focus to maximize contact angle changes and, thus, mechanical forces on the droplets.
The numerical investigation yields diverse results, e.g., the finding that the droplet’s contact area on the
dielectric layer has a strong influence on the contact angle change and the question whether the droplet is pulled
or pushed. Moreover, the interplay between frequency and amplitude of the applied rectangular alternate voltage
is important for optimization.
Visual–graphical representations are used to visualise information and are therefore key components of learning materials. An important type of convention-based representation in everyday contexts as well as in science, technology, engineering, and math (STEM) disciplines are vector field plots. Based on the cognitive theory of multimedia learning, we aim to optimize an instruction with symbolical-mathematical and visual-graphical representations in undergraduate physics education through spoken instruction combined with dynamic visual cues. For this purpose, we conduct a pre-post study with 38 natural science students who are divided into two groups and instructed via different modalities and with visual cues on the graphical interpretation of vector field plots. Afterward, the students rate their cognitive load. During the computer-based experiment, we record the participants’ eye movements. Our results indicate that students with spoken instruction perform better than students with written instruction. This suggests that the modality effect is also applicable to mathematical-symbolical and convention-based visual-graphical representations. The differences in visual strategies imply that spoken instruction might lead to increased effort in organising and integrating information. The finding of the modality effect with higher performance during spoken instruction could be explained by deeper cognitive processing of the material.
Hamiltonian daemons allow the transfer of energy from systems with very fast degrees
of freedom to systems with slower ones across several orders of magnitude. They act on
small scales and can be regarded as micro-engines.
Such daemons were previously described in the classical as well as the quantum me-
chanical regime. In this thesis the semi-classical regime is examined, where quantum
phenomena occur as corrections to classical systems. Here, the focus is on numerical
simulations.
First some introductory models are examined. They are concerned with quantum
tunneling, since it occurs as an important quantum correction, as well as with the
capture and decay of bound states, since this represents the transition between the
dynamical phases of a daemon: adiabatic decoupling and downconversion.
The examinations are carried out using wave functions, as solutions to the Schrödinger
equation, and by means of Wigner functions in a quantum mechanical phase-space in
the framework of the Weyl-Wigner-Groenewold-Moyal formalism. For one these Wigner
functions are computed from the wave functions, but they are also obtained from a
numerical method based on the Moyal equation, which will be introduced here.
After developing this methodology, it is employed in the study of a daemon system
with a tilted washboard potential. The daemon behavior is studied with regards to
quantum corrections, especially in phase-space and concerning Kruskal’s theorem, which
describes the capture of phase-space flow via a time-dependent separatrix.
Lastly the semi-classically quantized phase-space will be discussed as a basis for a
combined description of both classical and quantum daemons. The behavior of the
energy spectrum in the deep quantum regime is explained by dynamical tunneling pro-
cesses.
Meanwhile, electrowetting-on-dielectric (EWOD) is a well-known phenomenon, even often exploited in active micro-optics to
change the curvature of microdroplet lenses or in analytical chemistry with digital microfluidics (DMF, lab on a chip 2.0) to move/
actuate microdroplets. Optoelectrowetting (OEW) can bring more flexibility to DMF because in OEW, the operating point of the
lab chip is locally controlled by a beam of light, usually impinging onto the chip perpendicularly. As opposed to pure EWOD, for
OEW, none of the electrodes has to be structured, which makes the chip design and production technology simpler; the path of
any actuated droplet is determined by the movement of the light spot. However, for applications in analytical chemistry, it would
be helpful if the space both below as well as that above the lab chip were not obstructed by any optical components and light
sources. Here, we report on the possibility to actuate droplets by laser light beams, which traverse the setup parallel to the chip
surface and inside the OEW layer sequence. Since microdroplets are grabbed by this surface-parallel, nondiverging, and
nonexpanded light beam, we call this principle “light line OEW” (LL-OEW).
Understanding the mechanisms and controlling
the possibilities of surface nanostructuring is of crucial interest
for both fundamental science and application perspectives.
Here, we report a direct experimental observation
of laser-induced periodic surface structures (LIPSS) formed
near a predesigned gold step edge following single-pulse
femtosecond laser irradiation. Simulation results based on a
hybrid atomistic-continuum model fully support the experimental
observations. We experimentally detect nanosized
surface features with a periodicity of ∼300 nm and heights of
a few tens of nanometers.We identify two key components of
single-pulse LIPSS formation: excitation of surface plasmon
polaritons and material reorganization. Our results lay a
solid foundation toward simple and efficient usage of light
for innovative material processing technologies.
There are a lot of photonic micro- and nano-structures in nature that consist of materials with a low refractive index and that can keep up with artificial structures concerning optical properties like scattering or coloration. This work aims to understand the photonic structures in the silver ant Cataglyphis bombycina, the blue butterfly of genus Morpho, the beetle Entimus imperialis, which shows polarization-dependent reflection, and the white beetle Cyphochilus insulanus. Furthermore, corresponding micro- and nano-structures are fabricated.
Bioinspired models with the same optical properties as the investigated structures are developed and analyzed using geometric optics and finite-difference time-domain calculations. These models are qualitatively and quantitatively compared regarding their optical properties with the original structures and fabricated by direct laser writing. To mimic potential effects of material-based disorder of the natural photonic structures, a cellulose-based resist for direct laser writing is developed and examined.
Conventional resists in direct laser writing can be replaced by a resist containing cellulose derivatives. Here, different combinations of cellulose derivatives, initiators, and solvents are examined. The best performance is observed for a combination of methacrylated cellulose acetate (MACA500), 2-Isopropyl-9H-thioxanthen-9-one (ITX), and dimethyl sulfoxide (DMSO). These resists allow for direction is attained. The achieved cross-linking enables stable three-dimensional structures and, together with the possible resolution, allows to fabricate the model inspired by the white beetle Cyphochilus insulanus in the cellulose-based resist.
The silver appearance of the Cataglyphis bombycina can be completely explained with geometric optics in the prism-shaped hairs that cover its body. The more complex structures of the other three insects use photonic crystal-like material arrangements with a varying amount of disorder. The polarization dependence of the Entimus imperialis arises from a diamond structure inside the scales of the beetle and can be mimicked with a photonic woodpile crystal. The blue butterfly of the genus Morpho and the white beetle Cyphochilus insulanus both can be reduced to disordered Bragg stacks, in which the exact properties are achieved by introducing different amounts of disorder. For Cataglyphis bombycina, Entimus imperialis, and Cyphochilus insulanus, the developed bioinspired models are fabricated using conventional resists in direct laser writing. All models show a qualitative correspondence to the optical properties of the original structures.
The cellulose-based resists enable the use of polysaccharides in direct laser writing and the concepts can be transferred to other polysaccharides, like chitin. The analysis of the different natural photonic structures and the developed bioinspired models reveal a material independence of the structures that allows the fabrication of these models in different transparent materials.
Multi-color laser excitation of diamond nitrogen vacancy centers embedded in nanophotonic structures
(2021)
Negatively charged nitrogen vacancy centers (NV−) in diamond serve as highly sensitive, optically readable sensors for magnetic fields.
Improved sensing approaches rely on NV− centers embedded in diamond nanopillar waveguides, which enable scanning probe imaging
and use multi-color laser schemes for efficient spin readout. In this work, we investigate the free-beam coupling of the most relevant laser
wavelengths to diamond nanopillars with different geometries. We focus on cylindrical pillars, conical pillars, and conical pillars with an
added parabolic dome. We study the effects of the pillar geometry, NV− position, laser wavelength, position of laser focus, and excitation
geometry (excitation from the top facet or from the substrate side). We find a pronounced impact of the laser wavelength that should be
considered in multi-color excitation of NV−. Within the pillars, exciting laser fields can be enhanced up to a factor of 11.12 compared to bulk.
When focusing the laser to the interface between the substrate and the nanopillar, even up to 29.78-fold enhancement is possible. Our results
are in accordance with the experimental findings for green laser excitation of NV− in different pillar geometries