Molecular Dynamics Simulations of Liquid Nitromethane

A classical potential consisting of both intramolecular and intermolecular (Buckingham and Coulombic) terms that was developed for the simulation of crystalline nitromethane has been used to investigate the dynamics of liquid nitromethane at various temperatures and pressures. The validation of the proposed potential model was done for a large number of static and dynamic properties including the heat of vaporization, the variation of density with temperature and pressure, the thermal expansion coefficient, the self-diffusion coefficients, the viscosity coefficient, the dielectric constant, the bulk modulus, and the variation of vibrational frequencies with pressure. The analyses performed using constant pressure and temperature and constant volume and temperature molecular dynamics simulations show that the potential accurately reproduces the structural properties of liquid nitromethane at ambient pressure in the temperature range 260−374 K as well as the compression effects up to 14.2 GPa.