Application of the statistical rate theory to the computer simulations of adsorption kinetics

The statistical rate theory (SRT) has frequently been used for interpretation of dynamics of many interfacial processes. In the case of adsorption kinetics it has successfully been applied to well-defined systems as well as to the systems where the energetic heterogeneity of solid surface plays significant role. Because the SRTapproach involves the knowledge about the chemical potential of the adsorbed phase, different approximate expressions have been applied for estimating that chemical potential. Today, the most useful tool, for calculation of the chemical potential of the adsorbed phase, are the computer simulations. However, there are no algorithms of computer simulations of adsorption kinetics based on the SRT approach available in the literature. So, the main goal of this publication is design and investigation of such algorithm. The elaborated algorithm gives the results which are in agreement with slightly modified standard SRT equation for adsorption kinetics. This modification has its source in some dynamic limitations which the SRT equation alone does not account for. # 2003 Elsevier B.V. All rights reserved