- Heterogeneous catalysis modelling and numerical simulation in rarefied gas flows (1998)
- A new approach is proposed to model and simulate numerically heterogeneous catalysis in rarefied gas flows. It is developed to satisfy all together the following points: i) describe the gas phase at the microscopic scale, as required in rarefied flows, ii) describe the wall at the macroscopic scale, to avoid prohibitive computational costs and consider not only crystalline but also amorphous surfaces, iii) reproduce on average macroscopic laws correlated with experimental results and iv) derive ana- lytic models in a systematic and exact way. The problem is stated in the general framework of a non static flow in the vicinity of a catalytic and non porous surface (without ageing). It is shown that the exact and systematic resolution method based on the Laplace transform, introduced previously by the author to model collisions in the gas phase, can be extended to the present problem. The proposed approach is applied to the modelling of the Eley-Rideal and Langmuir-Hinshelwood recombinations, assuming that the coverage is locally at equilibrium. The models are developed considering one atomic species and extended to the gen eral case of several atomic species. Numerical calculations show that the models derived in this way reproduce with accuracy behaviours observed experimentally.