Molecular-dynamics simulation of liquid methanol

Four recently proposed intermolecular-potential models have been used in molecular-dynamics simulations of liquid methanol over a temperature range of approximately70K. Results are reported for thermodynamic and structural properties, self-diffusion coefficients, and reorientational correlation times. Two of the models are shown to give results in fair agreement with a wide variety of experimental data. The pattern of hydrogen bonding and the distribution of hydrogen-bond lifetimes in the simulated liquids have been investigated. The structure in each case is found to be dominated by winding chains, in agreement with earlier work. For the more realistic models, the mean hydrogen-bond lifetime at room temperature is approximately 1 to 2 ps, which is several times larger than the corresponding time for liquid water.