MD simulation of water at imperfect platinum surfaces. III. Hydrogen bonding
MD simulation of water at imperfect platinum surfaces. III. Hydrogen bonding
The hydrogen bonding of interfacial water in the vicinity of different surface imperfections of Pt(100) surfaces was analysed from trajectories obtained from molecular dynamics simulations. Two alternative H-bond definitions-an energetic and a geometric-were used. We found that the number of hydrogen bonds for water molecules at different surface imperfections decreases as the number of neighbouring platinum atoms increases, although the number of neighbouring water molecules does not always decrease in a parallel way. Thus the effect of surface imperfections can be explained partly in terms of geometric reasons, but our analysis showed that the ordering effect of the platinum atoms also plays an important role. In certain positions at step edges there exist water pairs with stable configurations but with positive pair energies. Their existence is obviously due to the ordering effect of the platinum surface. These water pairs were found to have a very symmetrical arrangement pointing with their hydrogens almost towards each other.
md simulation, water, platinum surfaces, hydrogen bondingliquid water, molecular-dynamics, model
159-164
Nagy, Gabor
023ee1ff-4664-4b7c-a429-6b4dec152e92
Denuault, Guy
5c76e69f-e04e-4be5-83c5-e729887ffd4e
1998
Nagy, Gabor
023ee1ff-4664-4b7c-a429-6b4dec152e92
Denuault, Guy
5c76e69f-e04e-4be5-83c5-e729887ffd4e
Nagy, Gabor and Denuault, Guy
(1998)
MD simulation of water at imperfect platinum surfaces. III. Hydrogen bonding.
Journal of Electroanalytical Chemistry, 450 (2), .
(doi:10.1016/S0022-0728(97)00640-2).
Abstract
The hydrogen bonding of interfacial water in the vicinity of different surface imperfections of Pt(100) surfaces was analysed from trajectories obtained from molecular dynamics simulations. Two alternative H-bond definitions-an energetic and a geometric-were used. We found that the number of hydrogen bonds for water molecules at different surface imperfections decreases as the number of neighbouring platinum atoms increases, although the number of neighbouring water molecules does not always decrease in a parallel way. Thus the effect of surface imperfections can be explained partly in terms of geometric reasons, but our analysis showed that the ordering effect of the platinum atoms also plays an important role. In certain positions at step edges there exist water pairs with stable configurations but with positive pair energies. Their existence is obviously due to the ordering effect of the platinum surface. These water pairs were found to have a very symmetrical arrangement pointing with their hydrogens almost towards each other.
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Published date: 1998
Additional Information:
ZZ413
Keywords:
md simulation, water, platinum surfaces, hydrogen bondingliquid water, molecular-dynamics, model
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Local EPrints ID: 179243
URI: http://eprints.soton.ac.uk/id/eprint/179243
ISSN: 1572-6657
PURE UUID: d76927e9-e099-4435-bc00-1756bfe726be
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Date deposited: 04 Apr 2011 08:22
Last modified: 15 Mar 2024 02:44
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Author:
Gabor Nagy
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