Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (01): 169-174.doi: 10.3866/PKU.WHXB20100109

• QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY • Previous Articles     Next Articles

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

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