Determination of the basic timescale in kinetic Monte Carlo simulations by comparison with cyclic-voltammetry experiments

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dc.creatorHamad, I. Abou
dc.creatorRikvold, P. A.
dc.creatorBrown, G.
dc.date2004-06-17
dc.date2004-10-18
dc.date.accessioned2026-07-07T02:58:41Z
dc.date.available2026-07-07T02:58:41Z
dc.descriptionWhile kinetic Monte Carlo simulations can provide long-time simulations of the dynamics of physical and chemical systems, it is not yet possible in general to identify the inverse Monte Carlo attempt frequency with a physical timescale. Here we demonstrate such an identification by comparing simulations with experimental data. Using a dynamic lattice-gas model for the electrosorption of Br on Ag(100), we measure the scan-rate dependence of the separation between positive-and negative-going peaks in cyclic-voltammetry (CV) and compare simulated and experimental peak separations. By adjusting the Monte Carlo attempt frequency, good agreement between simulated and experimental peak separations is achieved. It is also found that the uniqueness of such a determination is dependent on the relative values of the adsorption/desorption and diffusion free-energy barriers.
dc.descriptionAccepted for publication in Surface Science Letters,8 pages, 4 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0406414
dc.identifierhttp://arxiv.org/abs/cond-mat/0406414
dc.identifierSurface Science 572 (2004) L355 L361
dc.identifierdoi:10.1016/j.susc.2004.09.026
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/24202
dc.subjectMaterials Science
dc.subjectStatistical Mechanics
dc.titleDetermination of the basic timescale in kinetic Monte Carlo simulations by comparison with cyclic-voltammetry experiments
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