A Practical Guide to Surface Kinetic Monte Carlo Simulations.

ABSTRACT: This review article is intended as a practical guide for newcomers to the field of kinetic Monte Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for surface and interface applications. We will provide worked out examples using the kmos code, where we highlight the central approximations made in implementing a KMC model as well as possible pitfalls. This includes the mapping of the problem onto a lattice and the derivation of rate constant expressions for various elementary processes. Example KMC models will be presented within the application areas surface diffusion, crystal growth and heterogeneous catalysis, covering both transient and steady-state kinetics as well as the preparation of various initial states of the system. We highlight the sensit

SUBMITTER: Andersen M 

PROVIDER: S-EPMC6465329 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature