物理化学学报 >> 2010, Vol. 26 >> Issue (01): 169-174.doi: 10.3866/PKU.WHXB20100109

量子化学及计算化学 上一篇    下一篇

平行板间超支化聚合物流体的密度分布和溶剂化力

宋建民, 刘东州, 王云明, 刘立芳, 康艳霜, 王保柱, 朱玲欣, 刘书华   

  1. 河北农业大学理学院, 河北 保定 071001
  • 收稿日期:2009-07-13 修回日期:2009-10-09 发布日期:2009-12-29
  • 通讯作者: 刘书华 E-mail:sjm@hebau.edu.cn; liush_hebau@sina.com

Density Profile and Solvation Force for Hyperbranched Polymerization Fluids Confined in Parallel Plates

SONG Jian-Min, LIU Dong-Zhou, WANG Yun-Ming, LIU Li-Fang, KANG Yan-Shuang, WANG Bao-Zhu, ZHU Ling-Xin, LIU Shu-Hua   

  1. College of Science, Agricultural University of Hebei, Baoding 071001, Hebei Province, P. R. China
  • Received:2009-07-13 Revised:2009-10-09 Published:2009-12-29
  • Contact: LIU Shu-Hua E-mail:sjm@hebau.edu.cn; liush_hebau@sina.com

摘要:

在密度泛函理论(DFT)框架下, 应用改进的基本度量理论(MFMT)和统计力学理论结合加权密度近似(WDA)分别表示硬球作用和聚合作用对自由能泛函的贡献, 建立了描述ABg型超支化聚合物流体的化学势, 得到了聚合物流体在平行板间的密度分布表达式, 计算了聚合物流体在两平行板间的密度分布, 并探讨了体积分数、反应程度和单体中B类官能团数对体系密度分布的影响.此外,通过体系密度分布, 进一步分析了反应程度、板间宽度与溶剂化力的关系.

关键词: 密度泛函理论, 反应程度, 剩余自由能, 密度分布

Abstract:

Within the framework of density functional theory (DFT), a free energy function was formulated in terms of modified fundamental measure theory (MFMT) for hard sphere repulsion and statistical mechanic theory with the weighted density approximation (WDA) for polymerization.Achemical potential for ABg hyperbranched polymerization fluids was determined and an expression of the density profiles of the polymerization fluids confined in parallel plates was derived. The influence of the reaction conversion, the volume fraction, and the number of B-kind functional groups on density profiles was discussed. Furthermore, the relationship between the reaction conversion or the plate width and solvation forces was also analyzed in terms of density profiles.

Key words: Density functional theory, Reaction conversion, Excess free energy, Density profile

MSC2000: 

  • O641