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The kinetic Monte Carlo method may reach out to very large scales (much depending on the rate constants of the processes relevant to a specific problem), while being able to use input from DFT or MD simulations.
Provides the first graduate level introduction to kinetic MC simulations applied to surface reactions. Includes both a chapter devoted to examples and to new development. Suitable as self-study text as well as additional reading for surface science courses. Includes supplementary material: sn.pub/extras.
The premiere tool in this class of atomistic simulation methods is molecular dynamics (MD), in which one propagates the classical equations of motion forward in time. This requires first choosing an interatomic potential for the atoms and a set of boundary conditions.
Tutorial Outline. Lecture #1: Kinetic models and numerical challenges. Lecture #2: Monte Carlo simulation methods. Lecture #3: Methods for the fluid-limit. Lecture #4: Hybrid methods and variance reduction. Lecture #1 Outline. Introduction. Levels of representation. Microscopic and kinetic levels. The Boltzmann equation. Hard-sphere dynamic.
The book is called an introduction because it is meant to give all information on kMC simulations of surface reactions that you need if you want to start from scratch.
Metropolis Monte Carlo (which is not the subject of this chapter) offers an elegant and powerful way to generate a sampling of geometries appropriate for a desired physical ensemble, such as a thermal ensemble.
1 Ιαν 2006 · Here, we developed a novel Kinetic Monte Carlo (KMC) model capable of exploring and delineating shape-efficiency dependence for Fe2O3 nanocrystals in contact with arsenate-contaminated water.
