Computer simulation and theoretical results for a polar-polarizable fluid

Abstract

In this paper we present molecular dynamics (MD) results for a fluid of polarizable Lennard-Jones particles with permanent dipole and quadrupole moments. Detailed comparisons are made with theoretical results obtained using a previously developed self-consistent mean field (SCMF) approximation together with the LHNC and QHNC integral equation theories. The SCMF approximation is found to give a reasonably accurate description of the polarizable system. The SCMF/QHNC and SCMF/LHNC calculations both give values for the dielectric constant and average dipole moment which are in good agreement with the MD simulations. The SCMF/QHNC theory gives better results for the pair correlation function and for some thermodynamic properties.