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

The long-range corrections (LRCs) to the configurational energy have b een taken into consideration in the Monte Carlo simulation of the vapo r-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 reaso nably well with those reported in the literature for a larger number o f molecules and a larger cut-off distance. To compare the influence of the potential forms on the simulation results, a truncated LJ potenti al, and a shifted and truncated LJ potential have been examined. Altho ugh the bulk densities and surface tensions calculated for different m odel fluids are strongly affected by the LRC, the different potentials essentially lead to similar density values and similar surface tensio n values when the respective calculated values are compared on the bas is of a reduced temperature scale. (C) 1997 Elsevier Science B.V.