Deterministic and Monte Carlo methods for simulation of plasma‐surface interactions

Abstract

Two approaches to the modeling of surface kinetics in reactive plasmas are discussed. Coarse‐grained deterministic models incorporate rate balance equations for coverages of surface active sites. They are computationally effective and can be readily coupled to reactor‐scale plasma simulations. In the kinetic Monte Carlo (KMC) approach, the time evolution of a gas‐lattice system consisting of a large number of particles is described. Although being more demanding computationally, KMC algorithms are exact, allow a straightforward description of distributions of surface reactivity and help bridging the gap between simulations on atomic and macroscopic scales. In this paper, theoretical and practical aspects of deterministic and KMC modeling of plasma‐surface interactions are discussed taking O recombination on silica as a model system.