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.