Studies of adsorption kinetics by means of the stochastic numerical simulation

Abstract

This paper surveys the methods used in the theoretical studies of kinetics with a special emphasis on the works dealing with the stochastic methods and their application in studies of adsorption kinetics. One of the stochastic methods — Monte Carlo numerical simulation of the stochastic time evolution — is mainly discussed. Numerous studies show that this method, introduced by Gillespie [J. Comput. Phys. 22 (1976) 403], is very useful to investigate the adsorption kinetics. The systematic studies of adsorption kinetics of single gases and gas mixtures on solid surfaces are presented. The kinetic adsorption isotherms, involving the lateral interactions between molecules in the surface phase, energetic heterogeneity of the adsorbent surface and surface diffusion, are numerically simulated by means of the numerical program, which is presented in the appendix. These simulations show influence of the adsorbent heterogeneity, lateral interactions and surface diffusion on the adsorption kinetics.