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• W2082886021 abstract "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." @default.
• W2082886021 created "2016-06-24" @default.
• W2082886021 creator A5048562412 @default.
• W2082886021 date "2003-12-01" @default.
• W2082886021 modified "2023-10-16" @default.
• W2082886021 title "Some recent trends in computer simulations of aqueous double layers" @default.
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• W2082886021 doi "https://doi.org/10.1016/j.electacta.2003.04.002" @default.
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