Reaction-diffusion Dynamics inside Pores

1 Pope, S. B., Turbulent Flows, Cambridge University Press, Cambridge (2000). 

2 Kaeniadakis, G. E., Beskok, A., Micro Flows — Fundamentals and Simulation, Springer-Verlag, New York (2002). 

4 Bird, G., Molecular Gas Dynamics and the Direct Simulation of Gas Flows, Oxford University Press, New York (1994). 

5 ScHAAF, S., Chameee, P., Flow of Rarifled Gases, Princeton University Press, Princeton, NJ (1961). 

6 Seidl, M., Steinheil, E., Measurement of momentum accomodation coefficients on surfaces characterized by Auger spectroscopy, SIMS and FEED, in Proceedings of the 9th Int. Symposium on Rarifled Gas Dynamics, 

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The simple pore structure shown in Figure 2.69 allows the use of some simplified models for mass transfer in the porous medium coupled with chemical reaction kinetics. An overview of corresponding modeling approaches is given in [194]. The reaction-diffusion dynamics inside a pore can be approximated by a one-dimensional equation... 

Molecular-dynamic simulations are characterized by a solution of Newton s laws of motion for the molecules travelling through the zeolite pore system under control of the force field given by the properties of the host lattice, by interactions between the host and the molecules, and by interactions between the molecules. To date this has been possible only for the diffusion of simple molecules (e.g. methane or benzene) inside a zeolite lattice of limited dimensions [29, 37, 54], To take into account the effects of a chemical reaction as well would require quantum-mechanical considerations however, such simulations are in their infancy. 

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