Some Recent Trends in Computer Simulations of Aqueous Double Layers

In: Electrochimica acta : the journal of the International Society of Electrochemistry, Jg. 49 (2004) ; Nr. 1, S. 23–27
ISSN: 0013-4686
Zeitschriftenaufsatz / Fach: Chemie
Fakultät für Chemie
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.