Evaluating the accuracy of a density functional theory of polymer solutions with additive hard sphere diameters.
We assess the accuracy of a density functional theory for athermal polymer solutions, consisting of solvent particles with a smaller radius than that of the monomers. The monomer and solvent density profiles in a slit bound by hard, flat, and inert surfaces are compared with those obtained by a Metropolis Monte Carlo simulation. At the relatively high density at which the comparison is performed, there are considerable packing effects at the walls. The density functional theory introduces a simple weight function to describe nonlocal correlations in the fluid. A recent study of surface forces in polymer solutions used a different weighting scheme to that proposed in this article, leading to less accurate results. The implications of the conclusions of that study are discussed.
Forsman
Jan
J
Theoretical Chemistry, Chemical Center, P.O. Box 124, S-221 00 Lund, Sweden.
Woodward
Clifford E
CE