Monte Carlo study of the thermodynamic properties and the static dielectric constant of liquid trifluoromethane

Liquid trifluoromethane has been studied for several temperatures between triple point and critical point by Monte Carlo computer simulations. The molecules were modelled as 5-center Lennard–Jones particles with partial charges and anisotropic polarizability. All model parameters were treated as constants; no density or temperature dependences were used. The simulations were carried out in the NPT ensemble by means of a modified Metropolis algorithm. The simulation results for the dielectric constant, density, heat of vaporization, and liquid structure agree well with experimental data over the whole temperature range. The dipole–dipole correlation function, coordination numbers and heat capacity could also be obtained from the simulations.