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

Abstract:

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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Publication status:
Published

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Publisher copy:
10.1063/1.2464084

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Materials
Role:
Author
Journal:
Journal of chemical physics More from this journal
Volume:
126
Issue:
8
Pages:
084704
Publication date:
2007-02-01
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
Language:
English
Pubs id:
pubs:416053
UUID:
uuid:a98dbecf-5748-4fbf-b561-5dc6b961328e
Local pid:
pubs:416053
Source identifiers:
416053
Deposit date:
2013-11-16

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