Molecular dynamics study of the Cu-water interface in the presence of chlorine

Y. Zhou, A. Mazzolo, D. L. Price, J. W. Halley

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

As part of a program to model and explain the sensitivity of electron transfer reactions at metal interfaces to trace amounts of chloride in aqueous solutions, preliminary results on a direct dynamics model for the adsorption of chloride ion on a copper 100 surface in water are reported. The model predicts the charge state of the chlorine in water and vacuum correctly, but gives a solvation energy which is too large. Possible reasons for this are discussed.

Original languageEnglish (US)
Pages (from-to)663-674
Number of pages12
JournalInternational Journal of Thermophysics
Volume19
Issue number3 SPEC.ISS.
DOIs
StatePublished - May 1 1998

Keywords

  • Chloride
  • Electrochemistry
  • Simulation

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