Acta Chimica Sinica ›› 2006, Vol. 64 ›› Issue (20): 2091-2095. Previous Articles     Next Articles

Original Articles

用密度泛函理论研究Lennard-Jones 流体在狭缝中的相平衡

付东*, 梁丽丽, 闫淑梅, 廖涛   

  1. (华北电力大学环境科学与工程学院 保定 071003)
  • 投稿日期:2005-10-25 修回日期:2006-03-03 发布日期:2006-10-28
  • 通讯作者: 付东

Investigation of Phase Equilibria for Lennard-Jones Fluid in Slit Pores by Density Functional Theory

FU Dong*; LIANG Li-Li; YAN Shu-Mei; LIAO Tao   

  1. (School of Environmental Science and Engineering, North China Electric Power University, Baoding 071003)
  • Received:2005-10-25 Revised:2006-03-03 Published:2006-10-28
  • Contact: FU Dong

The excess Helmholtz free energy functional was formulated in terms of a modified fundamental measure theory (MFMT) for short ranged repulsion while a functional Taylor expansion for long ranged attractions. The interaction between fluid molecules and the pore wall was expressed by the 10-4-3 potential. The density profiles and the excess adsorption for Lennard-Jones (LJ) fluid inside slit pores were determined by minimizing the grand potential and the results agreed well with the simulation data. The phase equilibria for LJ fluid confined in slit pores were calculated according to the requirement that temperature, chemical potential and grand potential in both phases should be equal.

Key words: Lennard-Jones fluid, slit pore, phase equilibria, density functional theory