Long range corrections for inhomogeneous fluids containing a droplet or a bubble

Abstract

Long range corrections for molecular simulations of inhomogeneous fluids with a spherical interface are presented. Correction terms for potential energy, force and virial are derived for the monatomic Lennard-Jones fluid. The method is generalised to the Mie potential and arbitrary molecular structures, employing a numerically efficient centre of mass cut-off scheme. The results are validated by a series of droplet simulations for one-centre and two-centre Lennard-Jones fluids with different cut-off radii. Systems with rc = 8 σ provide a check of self-consistence. Further, a system containing a bubble is investigated for the one-centre Lennard-Jones fluid. The equilibrium properties are almost completely independent on the cut-off radius. In comparison with vapour-liquid equilibrium data for systems without a curved interface, all properties show the expected behaviour. Simulation data is used to approximate the surface tension, which is in good agreement with the findings for planar interfaces, thus verifying the present corrections.