ON THE LONG-RANGE CORRECTIONS TO COMPUTER SIMULATION RESULTS FOR THE LENNARD-JONES VAPOR-LIQUID INTERFACE

摘要

The long-range corrections (LRCs) to the configurational energy have been taken into consideration in the Monte Carlo simulation of the vapor-liquid interface for a pure Lennard-Jones (LJ) fluid. The simulated bulk densities agree satisfactorily with those obtained from the Gibbs ensemble method, and the simulated surface tension values agree reasonably well with those reported in the literature for a larger number of molecules and a larger cut-off distance. To compare the influence of the potential forms on the simulation results, a truncated LJ potential, and a shifted and truncated LJ potential have been examined. Although the bulk densities and surface tensions calculated for different model fluids are strongly affected by the LRC, the different potentials essentially lead to similar density values and similar surface tension values when the respective calculated values are compared on the basis of a reduced temperature scale. (C) 1997 Elsevier Science B.V. [References: 17]