化学学报 ›› 2011, Vol. 69 ›› Issue (04): 363-367.    下一篇

研究论文

缔合Lennard-Jones流体在纳米缝隙中的界面性质研究

李小森*,吴慧杰   

  1. (中国科学院广州能源研究所 中国科学院可再生能源与天然气水合物重点实验室 广州 510640)
  • 收稿日期:2010-10-22 修回日期:2010-11-27 出版日期:2011-02-28 发布日期:2010-12-20
  • 通讯作者: 李小森 E-mail:lixs@ms.giec.ac.cn
  • 基金资助:

    国家自然科学基金;中科院知识创新工程重要方向项目;广东省科技计划项目

Investigation of Interfacial Properties for Associating Lennard-Jones Fluids Confined in Slit Pores

LI Xiao-Sen, WU Hui-Jie   

  1. (Key Laboratory of Renewable Energy and Gas Hydrate, CAS, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou 510640, China)
  • Received:2010-10-22 Revised:2010-11-27 Online:2011-02-28 Published:2010-12-20

结合改进的基础度量理论(modified fundamental measure theory, MFMT)和一阶平均球近似理论(first-order mean-spherical approximation theory, FMSA), 建立了二缔合Lennard-Jones(LJ)流体在纳米缝隙中的自由能模型. 应用密度泛函理论(Density functional theory, DFT), 研究了界面张力等温线及汽液平衡时的界面张力, 阐明了外场强度、缔合能量和缝隙宽度对汽液界面张力的影响.

关键词: 二缔合Lennard-Jones流体, 纳米缝隙, 界面张力, 密度泛函理论

The Helmholtz free energy functional for two-site associating Lennard-Jones (LJ) fluid confined in slit pores was established by combining the modified fundamental measure theory (MFMT) and first-order mean-spherical approximation theory (FMSA). The interfacial tension isotherms and the equili- brium interfacial tensions were investigated by using the density functional theory (DFT). The effects of the wall force, association energy and pore width on interfacial tensions were demonstrated.

Key words: two-site associating Lennard-Jones fluid, slit pore, interfacial tension, density functional theory