Acta Chimica Sinica ›› 1994, Vol. 52 ›› Issue (3): 228-233. Previous Articles     Next Articles

Original Articles

流体混合物热力学性质的分子模拟研究-逐级取样法

吴雄武;时钧   

  1. 南京化工学院化学工程系
  • 发布日期:1994-03-15

Monte carlo simulation of fluid mixtures-the stepswise sampling method

WU XIONGWU;SHI JUN   

  • Published:1994-03-15

An efficient Monte Carlo simulation approach for the study of fluid mixtures, the stepwise sampling method, is proposed. This method is carried out by changing the identity of particles in a system one by during the simulation, so that all the composition region can be studied, and all the excess properties of the mixture in the whole composition range can be estimated efficiently and accurately. Three Lennard-Jones binary system have been studied with this method. The results agree well with those obtained by Nakanishi with umbrella sampling method.,

Key words: THERMODYNAMIC PROPERTIES

CLC Number: