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

Kenji Iida, Hirofumi Sato
2011 Journal of Chemical Physics  
Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: The case of the halide ions F−, Cl−, and Br− J. Chem. Phys. 136, 044509 (2012) Structure, energetics, and reactions of alkali tetramers J. Chem. Phys. 136, 014306 (2012) Influence of solute-solvent coordination on the orientational relaxation of ion assemblies in polar solvents J. Chem. Phys. 136, 014501 (2012) Theoretical study of the aqueous solvation of HgCl2: Monte Carlo simulations using second-order
more » ... lessetderived flexible polarizable interaction potentials J. Chem. Phys. 136, 014502 (2012) On the solvation structure of dimethylsulfoxide/water around the phosphatidylcholine head group in solution JCP: BioChem. Phys. 5, 12B611 (2011) Additional information on J. Chem. Phys. We develop a new equation to describe solvation structure near solid-liquid interface at the atomiclevel. 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.
doi:10.1063/1.3668468 pmid:22225176 fatcat:oq3ruo544zf3vendtmhnmfim6e