Kinetic Monte Carlo Simulations for Heterogeneous Catalysis

Monte Carlo simulations are a broad, popular class of algorithms that solve chemical problems by changing the position of atoms in a molecule by small, random displacements over a period of time.  The kinetic Monte Carlo approach improves on its earlier counterparts by allowing all of the atoms to move dynamically and by grouping these molecular vibrations such that they are treated simultaneously until there is a change in the overall geometry of the system.  This allows for kinetic Monte Carlo simulations to last for over a second, while other simulation methods may be limited to a microsecond or less.  The goal of this presentation is to highlight the successful applications of such a large-scale simulation algorithm on heterogeneous catalysis reactions, while also recognizing the shortcomings of the stochastic nature of kinetic Monte Carlo.