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 c rystalline 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 wit h temperature and pressure, the thermal expansion coefficient, the self-dif fusion coefficients, the viscosity coefficient, the dielectric constant, th e bulk modulus, and the variation of vibrational frequencies with pressure. The analyses performed using constant pressure and temperature and constan t volume and temperature molecular dynamics simulations show that the poten tial accurately reproduces the structural properties of liquid nitromethane at ambient pressure in the temperature range 260-374 K as well as the comp ression effects up to 14.2 GPa.