Modeling Confined Fluids: An NhPT Molecular Dynamics Method

Abstract

We present an NhPT MD method developed for systematic investigation of both the structural and dynamical properties of confined fluids without resorting to chemical potential or explicit reservoir. This method allows confined fluids to expand or contract transversely and the same number of fluid molecules to be simulated throughout all surface separations. Its first implementation using confined Lennard-Jones fluid yields step-like changes in surface density, layered configurations, in-plane ordering, and oscillatory perpendicular pressures and transverse diffusivities that are consistent with previous studies. Additionally, a pseudo-Poisson's ratio and transverse isothermal compressibility were calculated. Like other properties, they oscillate at smaller surface separations and approach constant values when the surface separation becomes sufficiently large. The limiting value of the pseudo-Poisson's ratio is interestingly equivalent to that of incompressible continua.