Layered interfaces between immiscible liquids studied by density-functional theory and molecular-dynamics simulations

作者：Geysermans P; Elyeznasni N; Russier V^*

来源：Journal of Chemical Physics, 2005, 123(20): 204711.

DOI：10.1063/1.2126592

We present a study of the structure in the interface between two immiscible liquids by density-functional theory and molecular-dynamics calculations. The liquids are modeled by Lennard-Jones potentials, which achieve immiscibility by supressing the attractive interaction between unlike particles. The density profiles of the liquids display oscillations only in a limited part of the simple liquid-phase diagram (rho,T). When approaching the liquid-vapor coexistence, a significant depletion appears while the layering behavior of the density profile vanishes. By analogy with the liquid-vapor interface and the analysis of the adsorption this behavior is suggested to be strongly related to the drying transition.

• 出版日期2005-11-22