The liquid–vapor interface of simple polar fluids. II. Computer simulation

Abstract

The molecular dynamics method is used to study the liquid–vapor interface of the Stockmayer fluid. We compare our results for the singlet density-orientation distribution function and surface tension with the predictions of integral equation and perturbation theory. We find that at low temperature and high moment conditions, dipolar orientations in the interfacial region parallel to the surface are more probable. The pressure tensor, mean squared force, and mean squared torque are also determined as functions of position with respect to the interface. Directional anisotropy in the mobility of particles in the vicinity of the surface is found by decomposing the mean squared displacements into components parallel and perpendicular to the interfacial plane.