A theory for time-dependent solvation structure near solid-liquid interface.

Abstract

We propose a theory to describe time-dependent solvation structure near solid-liquid interface. Recently, we have developed two-dimensional-reference interaction site model to describe solvation structure near solid-liquid interface at the equilibrium state. In the present study, the theory is extended to treat dynamical aspect of the solvation; site-site Smoluchowski-Vlasov equation and surrogate Hamiltonian description are utilized to deal with the time-dependency. This combination enables us to access a long-time behavior of solvation dynamics. We apply the theory to a model system consisting of an atomistic wall and water solvent, and discuss the hydration structure dynamics near the interface at the molecular-level.