Monte carlo simulation of multicomponent system by macro state markov chain model

Abstract

The Macro State Markov Chain Model (MSMCM) is useful in developing parallel Monte Carlo simulation schemes to dramatically reduce computer simulation time (Chen, A. Hirtzel, C. S. Molecular Physics 1993, submitted; Chen, A.; Ph.D. diss., 1993). In this article, some special issues are addressed to apply the MSMCM to multicomponent system. A fourth type of transition, “replacement,” in addition to the conventional “move,” “add” and “remove” transitions, is introduced to guarantee the reachability of all states in a macro state. Adsorption of a mixture of oxygen and nitrogen in zeolite 5A is studied using the MSMCM model