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An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions pp 211–242Cite as

New Developments

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Part of the book series: Lecture Notes in Physics ((LNP,volume 856))

Abstract

Kinetic Monte Carlo (kMC) is a very versatile and powerful method to study the kinetics of surface reactions, but there are nevertheless some systems and phenomena for which one would like it to be more efficient or one would like to extend it. We discuss what kind of fast processes may pose a problem, when they become problematic, and what can be done about it so that kMC simulations can be done with longer time scales. Coarse-graining is presented as a method to do simulations with larger length scales. Mass transport and heat transfer are discussed in the context of continuum models that are coupled to kMC simulations. Finally, off-lattice kMC simulations are introduced to show that one can also do kMC simulations of systems that can not be described with a lattice-gas model.

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Authors and Affiliations

  1. ST/SKA, Eindhoven University of Technology, Eindhoven, Netherlands

    A. P. J. Jansen

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Jansen, A.P.J. (2012). New Developments. In: An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions. Lecture Notes in Physics, vol 856. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-29488-4_8

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