Influence of molecular parameters on the representativeness of interfacial properties of simple fluids.

New parameterizations for the Lennard-Jones 12/6 potential capable of reproducing the vapor pressure and surface tension with sufficient precision, but not the liquid-vapor equilibrium densities for the case of simple fluids that include Ar, Kr, Xe, Ne, and CH4 are presented in this work. These results are compared with those derived from the family of Mie(n, 6) potentials, which adequately reproduce the coexistence curve and the vapor pressure, leaving aside the surface tension. In addition, a detailed analysis is presented on different parameterizations and methodologies, which have been developed in recent decades to estimate the interfacial properties of interest here for simple fluids, such as argon, which is a molecule that is, in principle, "simple" to study but that clearly reveals the enormous discrepancy between the results reported in the literature throughout these years.