Journal
ELECTROCHIMICA ACTA
Volume 49, Issue 1, Pages 23-27Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.electacta.2003.04.002
Keywords
computer simulations; double layers; molecular dynamics
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Recent molecular simulations of the electric double layer between an aqueous and a metallic phase are reviewed. Several trends in the field can be identified: (i) the increasing use of ab initio simulation methods, most notably the Car-Parrinello method, allows to combine a statistical mechanical description of the double layer with a description of elementary chemical processes on the electronic structure level; (ii) the application of free-energy methods in one and (recently) two dimensions to describe chemical reactivity within and beyond the framework of the Marcus theory of electron transfer; and (iii) at high concentrations, direct simulations of two-phase systems with an aqueous solution and a charged or uncharged solid phase or surface can model the entire double layer region. (C) 2003 Elsevier Ltd. All rights reserved.
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