Electrochemical interface between an ionic liquid and a model metallic electrode.

Journal article

A molecular dynamics simulation model for an electroactive interface in which a metallic electrode is maintained at a preset electrical potential is described. The model, based on earlier work of Siepmann and Sprik [J. Chem. Phys. 102, 511 (1995)], uses variable charges whose magnitudes are adjusted on-the-fly according to a variational procedure to maintain the constant potential condition. As such, the model also allows for the polarization of the electrode by the electrolyte, sometimes des...

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Authors: Reed, S; Lanning, O; Madden, P

• Publication status: Published
• Journal: Journal of chemical physics
• Volume: 126
• Issue: 8
• Pages: 084704
• Publication date: 2007-02-01
• DOI: 10.1063/1.2464084
• EISSN: 1089-7690
• ISSN: 0021-9606
• Language: English