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)

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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 1998

Bibliographical note

Funding Information:
This work is partially supported by the U.S. Department of Energy under Grant DE-FG02-91-ER45455 and the Minnesota Supercomputer Institute. Part of this paper was written while J.W.H. was visiting the Institute for Theoretical Physics in Santa Barbara, supported by the National Science Foundation under Grant PHY94-07194.

Keywords

Chloride
Electrochemistry
Simulation

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title = "Molecular dynamics study of the Cu-water interface in the presence of chlorine",

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.",

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AU - Zhou, Y.

AU - Mazzolo, A.

AU - Price, D. L.

AU - Halley, J. W.

N1 - Funding Information: This work is partially supported by the U.S. Department of Energy under Grant DE-FG02-91-ER45455 and the Minnesota Supercomputer Institute. Part of this paper was written while J.W.H. was visiting the Institute for Theoretical Physics in Santa Barbara, supported by the National Science Foundation under Grant PHY94-07194.

PY - 1998/5

Y1 - 1998/5

N2 - 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.

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 - Electrochemistry

KW - Simulation

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ER -

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

Abstract

Bibliographical note

Keywords

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