Structure of inhomogeneous polymer solutions: a density functional approach.
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.
Patra
Chandra N
CN
Theoretical Chemistry Section, RC&CD Division, Chemistry Group, Bhabha Atomic Research Centre, Mumbai 400085, India. chandra@magnum.barc.ernet.in