Numerical Analysis of Heat and Mass Transfer in Porous Media

0381299 - FZÚ 2013 RIV DE eng M - Monography Chapter
Tarasenko, Alexander - Jastrabík, Lubomír
Study of diffusion in a one-dimensional lattice-gas model of zeolites: The analytical approach and kinetic Monte Carlo simulations.
Numerical Analysis of Heat and Mass Transfer in Porous Media. Berlin Heidelberg: Springer-Verlag, 2012 - (Delgado, J.; Barbosa de Lima, A.; Vázquez da Silva, M.), s. 63-83. Advanced Structured Materials, 27. ISBN 978-3-642-30531-3
R&D Projects: GA TA ČR TA01010517; GA ČR GAP108/12/1941
Institutional research plan: CEZ:AV0Z10100522
Keywords : zeolites * lattice-gas model * Monte Carlo
Subject RIV: BM - Solid Matter Physics ; Magnetism

The diffusion of molecules adsorbed in a one-dimensional channel with side pockets is investigated in the framework of a one-dimensional lattice-gas model. The model can describe the molecules migration in some type of zeolites. We obtained the exact expression for the free energy of this model. Using the local equilibrium approximation we derived the analytical expressions for the diffusion coefficients. The concentration dependencies of the center-of-mass and Fickian diffusion coefficients are calculated for some representative values of the lateral interactions between molecules. The theoretical dependencies are compared with the numerical data obtained by the kinetic Monte Carlo simulations. The data obtained by the two completely different methods coincide amazingly well in the whole concentration and wide interaction regions.
Permanent Link: http://hdl.handle.net/11104/0211804