Surface protonation at the rutile (110) interface : explicit incorporation of solvation structure within the refined MUSIC model framework
The detailed solvation structure at the (110) surface of rutile (alpha-TiO2) in contact with bulk liquid water has been obtained primarily from experimentally verified classical molecular dynamics (CMD) simulations of the ab initio-optimized surface in contact with SPC/E water. The results are used...
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Bibliographische Detailangaben
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 24(2008), 21 vom: 04. Nov., Seite 12331-9
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| 1. Verfasser: |
Machesky, Michael L
(VerfasserIn) |
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| Weitere Verfasser: |
Predota, Milan,
Wesolowski, David J,
Vlcek, Lukas,
Cummings, Peter T,
Rosenqvist, Jörgen,
Ridley, Moira K,
Kubicki, James D,
Bandura, Andrei V,
Kumar, Nitin,
Sofo, Jorge O |
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| Format: | Online-Aufsatz
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| Sprache: | English |
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| Veröffentlicht: |
2008
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids
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| Schlagworte: | Journal Article |
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