Monte Carlo simulations of liquid acetonitrile with a three-site model

A simple intermolecular potential function has been devised to yield good thermodynamic and structural results for liquid acetonitrile The function was tested in Monte Carlo statistical mechanics simulations for the liquid at temperatures of 25°C and 70°C at 1 atm. The average errors in the computed densities and heats of vaporization are 1–2 per cent. The structural results are presented by means of radial distribution functions and dipole-dipole correlation functions, and compared with prior findings. In addition, the importance of the electrostatic interactions in determining the liquid's structure is illustrated by the results of a simulation at 25°C with the partial charges set to zero.