COMPUTER SIMULATION OF EXCESS GIBBS FREE ENERGY FOR MODEL FLUIDS

贾纯山; 汪文川; 卢焕章

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COMPUTER SIMULATION OF EXCESS GIBBS FREE ENERGY FOR MODEL FLUIDS

更新时间：2025-12-16

- COMPUTER SIMULATION OF EXCESS GIBBS FREE ENERGY FOR MODEL FLUIDS
- CIESC Journal Issue 6, (1993)
- 作者机构：
  
  北京化工学院化工系,北京化工学院化工系,北京化工学院化工系北京100029,北京100029,北京,100029
- 作者简介：
- 基金信息：
- DOI：
  CLC：
- Online First：25 December 1993，
  
  Published：25 December 1993
- 稿件说明：
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贾纯山, 汪文川, 卢焕章. COMPUTER SIMULATION OF EXCESS GIBBS FREE ENERGY FOR MODEL FLUIDS[J]. CIESC Journal, 1993, (6).
DOI：

贾纯山, 汪文川, 卢焕章. COMPUTER SIMULATION OF EXCESS GIBBS FREE ENERGY FOR MODEL FLUIDS[J]. CIESC Journal, 1993, (6). DOI：

摘要

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。

Abstract

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.

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