Kinetic Monte Carlo Simulation of Electrochemical Systems

Kinetic Monte Carlo Simulation of Electrochemical Systems 

Heath Turner, Zhongtao Zhang/ Lev D. Gelb, and Brett I. Dunlap S 

The University of Alabama, Tuscaloosa, AL 35487-0203, USA Department of Materials Science and Engineering, University of Texas at Dallas, Richardson, TX 75080, USA Chemistry Division, US Naval Research Laboratory, 

Reviews in Computational Chemistry, Volume 28, First Edition. Edited by Abby L. Parrill and Kenny B. Lipkowitz. 

Although our focus is on electrochemical systems, KMC is a general approach for modeling the overall behavior of many different systems that can be decomposed into a collection of discrete events and their associated rate constants. A KMC simulation relies on the division of the phase space of the system into a set of discrete states and a priori knowledge of a set of transition rates characterizing the transitions between these states. For instance, as related to the topic at hand, the states may be different arrangements of ions in a solid electrolyte, and the events are implemented as jumps of individual 

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ISO Kinetic Monte Carlo Simulation of Electrochemical Systems... 

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