A molecular dynamics simulation study of the dimethyl sulfoxide liquid–vapor interface

In this study, a fully flexible, nonpolarizable model potential of dimethyl sulfoxide (DMSO) has been used to investigate the DMSO liquid–vapor interface, based on classical molecular dynamics simulation techniques. A series of four simulations in the temperature range of 298–373 K is carried out to examine the temperature dependence of the structural, thermodynamic, and dynamical properties. The full Ewald summation technique is employed to account for the long-range electrostatic interactions. Computed bulk properties of the liquid such as density, diffusion are found to be in good agreement with experimental values. Self-diffusion coefficient of bulk DMSO molecules is computed to be smaller than at the interface. The study demonstrates the importance of inclusion of flexibility in the model and the use of Ewald sums, which have an influence on dynamics.