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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

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
  • 通讯作者: 刘文彬

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

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