CIESC Journal

• Volume 7 • 上一篇    下一篇

Comparison of perturbation theory and mean spherical approximation based on molecular
simulation data

刘文彬; 李以圭; 陆九芳   

  1. Department of Chemical Engineering, Tsinghua University, Beijing 100084, China
  • 收稿日期:1997-09-22 修回日期:1900-01-01 出版日期:1999-03-28 发布日期:1999-03-28
  • 通讯作者: 刘文彬

Comparison of perturbation theory and mean spherical approximation based on molecular
simulation data

Liu Wenbin; Li Yigui; Lu Jiufang   

  1. Department of Chemical Engineering, Tsinghua University, Beijing 100084, China
  • Received:1997-09-22 Revised:1900-01-01 Online:1999-03-28 Published:1999-03-28
  • Contact: Liu Wenbin

摘要: A comprehensive study on various internal energies for the dipolar hard sphere fluids,
including Stockmayer fluids, the mixtures of Lennard-Jones and Stockmayer and Stockmayer
fluids and the electrolyte solutions is reported based on the perturbation theory and mean
spherical approximation. Compared with the results of molecular simulations, it is shown
that the perturbation theory is better than the mean spherical approximation.

关键词: perturbation theory;mean spherical approximation;molecular simulation;internal energies

Abstract: A comprehensive study on various internal energies for the dipolar hard sphere fluids,
including Stockmayer fluids, the mixtures of Lennard-Jones and Stockmayer and Stockmayer
fluids and the electrolyte solutions is reported based on the perturbation theory and mean
spherical approximation. Compared with the results of molecular simulations, it is shown
that the perturbation theory is better than the mean spherical approximation.

Key words: perturbation theory, mean spherical approximation, molecular simulation, internal energies