Applications of Computer Simulations and Statistical Mechanics in Surface Electrochemistry

Abstract

We present a brief survey of methods that utilize computer simulations and quantum and statistical mechanics in the analysis of electrochemical systems. The methods, Molecular Dynamics and Monte Carlo simulations and quantum-mechanical density-functional theory, are illustrated with examples from simulations of lithium-battery charging and electrochemical adsorption of bromine on single-crystal silver electrodes.

12 pages, 5 figures, Invited Book Chapter

References in corpus (10)

• Low-temperature nucleation in a kinetic Ising model with soft stochastic dynamics
• Electrosorption of Br and Cl on Ag(100): Experiments and Computer Simulations
• Low-temperature nucleation in a kinetic Ising model under different stochastic dynamics with local energy barriers
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• FORC Analysis of homogeneous nucleation in the two-dimensional kinetic Ising model
• Nanostructure and velocity of field-driven solid-on-solid interfaces moving under a phonon-assisted dynamic
• EC-FORC: A New Cyclic Voltammetry Based Method for Examining Phase Transitions and Predicting Equilibrium