MOLECULAR-DYNAMICS SIMULATION OF THE LIQUID-VAPOR INTERFACE - THE LENNARD-JONES FLUID

In this work we present new molecular dynamics simulation results for the liquid-vapor interface of the pure Lennard-Jones fluid, Our aims w ere further investigations on the simulation setup and the simulation parameters to obtain reliable data for the coexisting densities as wel l as for the surface tension. The influence of the cut-off distance to the interfacial properties is investigated and long-range corrections to both the dynamics and the surface tension are applied. It is found that the saturated liquid densities from the surface simulations agre e with those from the Np TS test particle method within 1% for suffici ently large simulation boxes; the saturated vapor densities agree with in 4%, In order to obtain reliable values for the surface tension, cut -off radii of at least 5 molecular diameters supplemented by a tail co rrection are required. (C) 1997 American Institute of Physics.