Coupling of kinetic Monte Carlo simulations of surface reactions to transport in a fluid for heterogeneous catalytic reactor modeling

Coupling of kinetic Monte Carlo simulations of surface reactions to transport in a fluid for heterogeneous catalytic reactor modeling.

We have developed a method to couple kinetic Monte Carlo simulations of surface reactions at a molecular scale to transport equations at a macroscopic scale. This method is applicable to steady state reactors. We use a finite difference upwinding scheme and a gap-tooth scheme to efficiently use a limited amount of kinetic Monte Carlo simulations. In general the stochastic kinetic Monte Carlo re...

Monte Carlo simulations of surface reactions

Numerical simulations based on the Monte Carlo method offer a powerful approach for detailed studies of complex reaction sequences, such as those associated with heterogeneous catalysis. In this article, we summarize some of the recent work based on discrete models for irreversible surface reactions. Particular emphasis is placed on kinetic phase transitions, bistability, and oscillatory (nonst...

An Introduction To Monte Carlo Simulations Of Surface Reactions

Chapter -2 MONTE CARLO SIMULATION AND CATALYTIC SURFACE REACTIONS

2.

Kinetic Monte Carlo Simulations: a primer

Direct Monte Carlo simulation evolves according to a stochastic algorithm, so as to explore the entire phase space of the system, i.e., all possible accessible states. Such stochastic attempts at changing the configurations usually have nothing to do with the underlying energy barriers inhibiting (or favoring) such possiblilties. For example, standard Metropolis MC methods applied to systems to...