Monte Carlo Simulations of Acetonitrile with an Anisotropic Polarizable Molecular Model

Monte Carlo simulations of liquid acetonitrile were performed using the NVT ensemble. The acetonitrile molecules were modeled as fused hard sphere cores with embedded point dipoles and anisotropic point polarizability. Long-range forces were taken into account by 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 MC simulations were performed with an isotropic polarizability.