Transfer coefficients for evaporation of a system with a Lennard-Jones long-range spline potential.

Surface transfer coefficients are determined by nonequilibrium molecular dynamics simulations for a Lennard-Jones fluid with a long-range spline potential. In earlier work [A. Røsjorde, J. Colloid Interface Sci. 240, 355 (2001); J. Xu, ibid. 299, 452 (2006)], using a short-range Lennard-Jones spline potential, it was found that the resistivity coefficients to heat and mass transfer agreed rather well with the values predicted by kinetic theory. For the long-range Lennard-Jones spline potential considered in this paper we find significant discrepancies from the values predicted by kinetic theory. In particular the coupling coefficient, and as a consequence the heat of transfer on the vapor side of the surface are much larger. Thermodynamic data for the liquid-vapor equilibrium confirmed the law of corresponding states for the surface, when it is described as an autonomous system. The importance of these findings for modelling phase transitions is discussed.