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

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

doi:10.1023/A:1022610132348

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

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

Physics and Astronomy (Twin Cities)

Research output: Contribution to journal › Article › peer-review

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 language	English (US)
Pages (from-to)	663-674
Number of pages	12
Journal	International Journal of Thermophysics
Volume	19
Issue number	3 SPEC.ISS.
DOIs	https://doi.org/10.1023/A:1022610132348
State	Published - May 1 1998

Keywords

Chloride
Electrochemistry
Simulation

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AU - Price, D. L.

AU - Halley, J. W.

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AB - 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.

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KW - Simulation

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