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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (5): 373-378.    下一篇

研究论文

高阶FMSA展开研究缔合流体界面张力

夏志强, 密建国*, 仲崇立   

  1. (北京化工大学化学工程学院 北京 100029)
  • 投稿日期:2006-08-29 修回日期:2006-09-30 发布日期:2007-03-14
  • 通讯作者: 密建国

Study on Interfacial Tension of Associating Fluid with High-order FMSA

XIA Zhi-Qiang; MI Jian-Guo*; ZHONG Chong-Li   

  1. (Department of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029)
  • Received:2006-08-29 Revised:2006-09-30 Published:2007-03-14
  • Contact: MI Jian-Guo

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被引次数

7 | 3

结合一阶平均球近似(First-order mean-spherical approximation, FMSA)与重整化群(Renormalization group, RG)变换计算了流体全局性相行为. 应用FMSA理论解析得到的径向分布函数(Radial distribution function, RDF)和直接相关函数(Direct correction function, DCF)建立密度泛函方法, 并在其展开项中考虑了高阶微扰项作用, 即考虑了主体流体密度不一致性, 避免原有方法在计算密度分布时存在难以收敛、误差大等问题. 将高阶展开扩展应用到缔合流体, 计算表明, 和分子模拟数据相比, 界面密度分布和界面张力较之原有的密度泛函方法均有了明显改善.

关键词: 界面张力, 密度泛函理论, 高阶FMSA展开, 直接相关函数, 径向分布函数

The First-order mean-spherical approximation (FMSA) was combined with renormalization group (RG) transformation and applied to global phase behavior calculation. The analytical radial distribution function (RDF) and the direct correlation function (DCF), which were obtained from the FMSA, were applied to construct the density functional theory (DFT). In order to recover the bulk vapor and liquid densities of the Lennard-Jones fluid, the high-order terms of FMSA were included into the DFT to replace the ordinary second-order expansion. The method was extended to the associating fluid, and the calculated density profiles and interfacial tension are much better than those from ordinary DFT when compared with molecular simulation data.

Key words: interfacial tension, density functional theory, high-order FMSA expansion, DCF, RDF