DYNAMIC MONTE-CARLO SIMULATIONS OF SURFACE-RATE PROCESSES

Monte Carlo methods have been widely used in many areas of chemical physics.1, 2 In recent years they have been employed to study various equilibrium and dynamic problems in surface science.3-12 When Monte Carlo methods are used in studying equilibrium phenomena, many replicas of the system of interest are generated according to some sampling algorithm. Although consideration must be given to finite-size effects, rather accurate results may be obtained if a sufficient number of replicas of the system are generated. In the case of dynamic phenomena, however, an additional basic issue must be addressed to ensure that the Monte Carlo simulations yield correct results. The correspondence between each step in a Monte Carlo simulation and real time must be established. In the section Dynamic Monte Carlo Simulations, we review some work13, 14 in which this correspondence has been studied and discuss the dynamical interpretation of Monte Carlo simulations. In the section Applications, we review two applications of dynamic Monte Carlo simulations, one concerning surface diffusion and the other concerning the compensation effect in surface reactions. In the first application the importance of the appropriate choice of transition probabilities is demonstrated. In the second application we show how Monte Carlo simulations can provide useful results for a reacting lattice-gas system. © 1992, American Chemical Society. All rights reserved.