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 equ...

We have employed vibrational sum frequency generation (VSFG) to investigate the structure of water at neat oil/water and air/water interfaces through the OH stretching modes of the interfacial water molecules. We find that at the oil/water interface the prevailing structure of the water molecules is a tetrahedral arrangement much like the structure of ice while at the air/water interface we obs...

The supercritical water-pyrite interface has been studied by ab initio molecular dynamics simulation. Extreme conditions are relevant in the iron-sulfur world (ISW) theory where prebiotic chemical reactions are postulated to occur at the mineral-water interface. We have investigated the properties of this interface under such conditions. We have come to the conclusion that hot-pressurized water...