Evaluating the accuracy of a density functional theory of polymer solutions with additive hard sphere diameters

Summary, in English

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. (C) 2004 American Institute of Physics.

• Author: Jan Forsman; C E Woodward
• Department/s: Computational Chemistry
• Publishing year: 2004
• Language: English
• Pages: 506-510
• Publication/Series: Journal of Chemical Physics
• Volume: 120
• Issue: 1
• Links: http://dx.doi.org/10.1063/1.1630292
• Document type: Journal article
• Publisher: American Institute of Physics (AIP)
• Topic: Theoretical Chemistry (including Computational Chemistry)
• Status: Published
• ISBN/ISSN/Other: ISSN: 0021-9606