Long-range correction for dipolar fluids at planar interfaces

Abstract

A slab-based long-range correction for dipolar interactions in molecular dynamics simulation of systems with a planar geometry is presented and applied to simulate vapour–liquid interfaces. The present approach is validated with respect to the saturated liquid density and the surface tension of the Stockmayer fluid and a molecular model for ethylene oxide. The simulation results exhibit no dependence on the cut-off radius for radii down to 1 nm, proving that the long-range correction accurately captures the influence of the dipole moment on the intermolecular interaction energies and forces as well as the virial and the surface tension.