Abstract
The way to model many processes for kinetic Monte Carlo simulations is straightforward. There are however also processes that one encounters regularly and for which there are more modeling options and for which the best is not always clear. We discuss here several of them. We look at how to handle site blocking by large adsorbates and other cases with strong repulsion. We show several ways to implement finite lateral interactions. Fast diffusion and other fast processes are shown to be not necessarily a hindrance for efficient simulations. Some fast processes can even be combined with slower processes in one effective process. Tagging adsorbates is introduced to simulate isotope experiments and to obtain information on diffusion. Our two-dimensional modeling framework is shown to be capable to deal with simulating reactions on nanoparticles. Non-physical processes are shown to be useful to create the initial configuration of a kinetic Monte Carlo simulation.
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Jansen, A.P.J. (2012). Modeling Surface Reactions II. 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_6
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DOI: https://doi.org/10.1007/978-3-642-29488-4_6
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