Abstract
The effect of confining simple fluids to spaces whose linear dimensions are only a few to tens of molecular diameters, is to produce highly curved and inhomogeneous interfacial films. In this paper we examine the structure of films confined to slit-like pores of various widths as a function of temperature. We compare the results for the confined films generated by Grand Canonical Ensemble Monte Carlo (GCEMC) simulation with free-fluid films generated by Constant Temperature canonical ensemble Molecular Dynamics (NVT MD) simulation. We examine three systems for defining the capillary boundary conditions which correspond to different pore end effects. We conclude that for the model system to best reflect the physics of capillary confinement in porous solids, the simulation pore must include the effect of finite pore ends, which result in well defined interfacial films inclusive of inhomogeneous adsorbed monolayers and a liquid-gas-like interface resembling a free fluid film liquid-gas interface.
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