Patra Chandra N
Theoretical Chemistry Section, RC&CD Division, Chemistry Group, Bhabha Atomic Research Centre, Mumbai 400085, India.
J Chem Phys. 2004 Aug 22;121(8):3930-5. doi: 10.1063/1.1776118.
The structure of polymer solutions confined between surfaces is studied using a density functional theory where the polymer molecules have been modeled as a pearl necklace of freely jointed hard spheres and the solvent as hard spheres. The present theory uses the concept of universality of the free energy density functional to obtain the first-order direct correlation function of the nonuniform system from that of the corresponding uniform system, calculated through the Verlet-modified type bridge function. The uniform bulk fluid direct correlation function required as input has been calculated from the reference interaction site model integral equation theory using the Percus-Yevick closure relation. The calculated results on the density profiles of the polymer as well as the solvent are shown to compare well with computer simulation results.
利用密度泛函理论研究了限制在表面之间的聚合物溶液的结构,其中聚合物分子被建模为自由连接的硬球的珍珠项链,溶剂被建模为硬球。本理论利用自由能密度泛函的普适性概念,通过Verlet修正型桥函数,从相应均匀系统的一阶直接相关函数中获得非均匀系统的一阶直接相关函数。作为输入所需的均匀体流体直接相关函数是根据参考相互作用位点模型积分方程理论,使用Percus-Yevick封闭关系计算得到的。聚合物和溶剂密度分布的计算结果与计算机模拟结果吻合良好。