LONG-RANGE CORRECTIONS TO MOLECULAR SIMULATION OF VAPOR-LIQUID AND INTERFACIAL PROPERTIES SF A LENNARD-JONES FLUID

The vapor-liquid interface of a system of Lennard-Jones (12, 6) molecu les has been studied by Monte Carlo method. In order to simulate the f ull potential properties, a concept of local long-range corrections (L LRC) is proposed to compensate for the missing long-range portion of t he potential in the simulation in such inhomogeneous systems due to th e presence of interface, A first-order approximation expression has be en derived and analyzed. It is found that the first-order approximatio n of LLRC for the configerational energy is proportional to the square of local density. Several simulation runs have been performed by inco rporating the proposed approach in the calculation of bulk phase equil ibrium values and the interfacial properties. The simulated coexistenc e properties are found to be in excellent agreement with those obtaine d from the Gibbs ensemble method. In addition, simulated surface tensi on and interfacial thickness are satisfactorily compared with literatu re values.