模型流体超额Gibbs自由能的计算机分子模拟方法

COMPUTER SIMULATION OF EXCESS GIBBS FREE ENERGY FOR MODEL FLUIDS

通过计算机分子模拟，可以直接得到体系的一些与其内分子的空间坐标有关的力学性质， 如内能、压力和密度等。然而要直接计算体系的与墒有关的性质，如GibbS自由能，目前仍十 分困难。

A particle removal method is proposed for the computer simulation of excess Gibbs free energy for the Lennard -Jones mixture fluids, and an approximate equation is derived. This method presents satisfactory results for the mixtures where the molecules are of identical interaction energy parameters, but of different molecule sizes, in particular. Moreover , this method reduces computing effort and can be extended to high density region.