中国物理B ›› 2012, Vol. 21 ›› Issue (6): 66103-066103.doi: 10.1088/1674-1056/21/6/066103

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Density functional study of the pressure tensor for inhomogeneous Lennard–Jones fluids

孙宗利a, 康艳霜b, 康艳梅c, 刘志成a, 马恒心b   

  1. a. Science and Technology College, North China Electric Power University, Baoding 071051, China;
    b. College of Science, Agriculture University of Hebei, Baoding 071001, China;
    c. Department of Information Science and Technology, University of International Relations, Beijing 100091, China
  • 收稿日期:2011-11-23 修回日期:2012-01-03 出版日期:2012-05-01 发布日期:2012-05-01
  • 基金资助:
    Project supported by the North China Electric Power University Campus Foundation (Grant No. 200911036).

Density functional study of the pressure tensor for inhomogeneous Lennard–Jones fluids

Sun Zong-Li(孙宗利)a)†, Kang Yan-Shuang(康艳霜) b), Kang Yan-Mei(康艳梅)c), Liu Zhi-Cheng(刘志成)a), and Ma Heng-Xin(马恒心) b)   

  1. a. Science and Technology College, North China Electric Power University, Baoding 071051, China;
    b. College of Science, Agriculture University of Hebei, Baoding 071001, China;
    c. Department of Information Science and Technology, University of International Relations, Beijing 100091, China
  • Received:2011-11-23 Revised:2012-01-03 Online:2012-05-01 Published:2012-05-01
  • Contact: Sun Zong-Li E-mail:zongli_sun@163.com
  • Supported by:
    Project supported by the North China Electric Power University Campus Foundation (Grant No. 200911036).

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摘要： Based on classical density functional theory, an expression of the pressure tensor for inhomogeneous fluids is presented. This takes into account greater correlation between particles, especially for systems that are geometrically confined or involve an interface. The density and pressure components of Lennard-Jones fluids confined in hard and softened nano-cavities are calculated. A comparison between the results of this work and IK expression suggests that the agreement depends on temperature. The interfacial tension for hard sphere fluids agrees well with the Monte Carlo result when the bulk density is not too large. The results of the solid-fluid interfacial tension for Lennard-Jones fluids demonstrate that different types of external potentials modulate the interfacial tension in different manners.

关键词: density functional theory, pressure tensor, pair density, interfacial tension

Abstract: Based on classical density functional theory, an expression of the pressure tensor for inhomogeneous fluids is presented. This takes into account greater correlation between particles, especially for systems that are geometrically confined or involve an interface. The density and pressure components of Lennard-Jones fluids confined in hard and softened nano-cavities are calculated. A comparison between the results of this work and IK expression suggests that the agreement depends on temperature. The interfacial tension for hard sphere fluids agrees well with the Monte Carlo result when the bulk density is not too large. The results of the solid-fluid interfacial tension for Lennard-Jones fluids demonstrate that different types of external potentials modulate the interfacial tension in different manners.

Key words: density functional theory, pressure tensor, pair density, interfacial tension

中图分类号:  (Theory and models of liquid structure)

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