物理化学学报 >> 1989, Vol. 5 >> Issue (05): 578-582.doi: 10.3866/PKU.WHXB19890513

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用Monte Carlo方法研究非电解质溶液的热力学性质

肖定为; 钟云霄   

  1. 北京大学技术物理系
  • 收稿日期:1987-12-04 修回日期:1988-07-09 发布日期:1989-10-15
  • 通讯作者: 钟云霄

STUDY OF THE THERMODYNAMIC PROPERTIES OF NONELECTROLYTE SOLUTION BY MONTE CARLO METHOD

Xiao Dingwei; Zhong Yunxiao*   

  1. Department of Technical Physics; Peking University
  • Received:1987-12-04 Revised:1988-07-09 Published:1989-10-15
  • Contact: Zhong Yunxiao

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Abstract: In recent years the Monte Carlo sampling technique has proved its value for calculating the thermodynamic properties of model fluids and solids. In this paper, the osmotic pressures are calculated by Metropolis Monte Carlo techniques. The activity coefficients of solvents in various TBP-diluent systems are obtained.The results are in agreement with experimental data and other theoretical values.A special tech nique is developed which improves the convergence of the calculation considerably.