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A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics

Stamatakis, M; Vlachos, DG; (2011) A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics. Journal of Chemical Physics , 134 (21) , Article 214115. 10.1063/1.3596751. Green open access

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Abstract

Existing kinetic Monte Carlo (KMC) frameworks for the simulation of adsorption, desorption, diffusion, and reaction on a lattice often assume that each participating species occupies a single site and represent elementary events involving a maximum of two sites. However, these assumptions may be inadequate, especially in the case of complex chemistries, involving multidentate species or complex coverage and neighboring patterns between several lattice sites. We have developed a novel approach that employs graph-theoretical ideas to overcome these challenges and treat easily complex chemistries. As a benchmark, the Ziff-Gulari-Barshad system is simulated and comparisons of the computational times of the graph-theoretical KMC and a simpler KMC approach are made. Further, to demonstrate the capabilities of our framework, the water-gas shift chemistry on Pt(111) is simulated. © 2011 American Institute of Physics.

Type: Article
Title: A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.3596751
Publisher version: http://dx.doi.org/10.1063/1.3596751
Language: English
Additional information: Copyright 2011 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. along with the following message: The following article appeared in (citation of published article) and may be found at http://dx.doi.org/10.1063/1.3596751.
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering
URI: https://discovery.ucl.ac.uk/id/eprint/1356184
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