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Monte Carlo simulation of diffusion and chemical reaction in catalyst pores
Author(s) -
Zielinski J. M.,
Petersen E. E.
Publication year - 1987
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690331208
Subject(s) - monte carlo method , diffusion , isothermal process , catalysis , statistical physics , chemical reaction , diffusion process , dynamic monte carlo method , chemistry , thermodynamics , materials science , mathematics , computer science , physics , statistics , organic chemistry , innovation diffusion , knowledge management
Diffusion and chemical reaction in a catalyst pore is simulated as a Monte Carlo process. In this analysis the average diffusion distance, calculated for a large number of wall collisions, and the reaction probability are computed as two independent statistical events. This formulation yields results that compare very well with the theoretical values, yet uses minimal computer time. Results reported include typical concentration profiles and effectiveness factors for first‐ and second‐order isothermal reactions using the method described. These results show promise of extension to more complex systems where analytical solutions are not available.