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A two-dimensional-reference interaction site model theory for solvation structure near solid-liquid interface

Source: J. Chem. Phys. 135, 244702 (2012); http://dx.doi.org/10.1063/1.3668468

Published 22 December 2011

KEYWORDS and PACS
Keywords
PACS
  • 82.30.Nr
    Association, addition, insertion, cluster formation (chemical reactions)
  • 33.15.Bh
    General molecular conformation and symmetry; stereochemistry
  • 68.43.Mn
    Adsorption kinetics
  • YEAR: 2011
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PUBLICATION DATA
ISSN:
1553-9628 (online)
Publisher:
AIP is a member of CrossRef AIP
Kenji Iida and Hirofumi Sato
Department of Molecular Engineering, Kyoto University, Kyoto 615-8510, Japan
We develop a new equation to describe solvation structure near solid-liquid interface at the atomic-level. The developed equation focuses on anisotropy of solvation structure near the interface by using two-dimensional density distribution of solvent along two directions, one of which is perpendicular to the interface and the other is parallel to the interface. As a first application of the equation, we treat a system where a solid modeled by an atomistic wall is immersed in solvent water. The preferential adsorption position of water molecules and the change of water orientation by charging the wall are discussed. ©2011 American Institute of Physics
History: Received 29 August 2011; accepted 22 November 2011; published 22 December 2011
Digital Object Identifier: http://dx.doi.org/10.1063/1.3668468

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