Calculation of the surface tension of oxygen using molecular-dynamics simulations.
The surface tension of oxygen at the liquid-vapor interface is calculated for the temperature range of 60-90 K using molecular-dynamics simulations and is shown to be within 1.0% error of experimental values for most of the temperatures studied. The potential used here is the same as in our previous study on liquid oxygen alone [S. D. Bembenek and B. M. Rice, J. Chem. Phys. 113, 2354 (2000)] and was optimized with an innovative statistical-mechanical method. The potential does not use a long-range cutoff nor a tail correction, which are usually considered necessary to obtain accurate values for the surface tension. We reason that the accuracy in surface tension is directly related to our parametrization method for the potential.
Bembenek
Scott D
SD
sbembenek18@hotmail.com