Monte Carlo simulations of acetonitrile with an anisotropic polarizable molecular model

Abstract

Monte Carlo simulations of liquid acetonitrile were performed using the NVT ensemble. The acetonitrile molecules were modelled as fused hard sphere cores with embedded point dipoles and anisotropic point polarizability. The long-range forces were taken into account with the reaction field method. The induced dipole moments of the molecules, the dielectric constant, the dipole-dipole interaction energy, and the energy of polarization were calculated for various densities and temperatures. For comparison, other Monto Carlo simulations were performed with an isotropic polarizability.