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

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Abstract

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.

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Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Teoretisk kemi
Originalspråkengelska
Sidor (från-till)506-510
TidskriftJournal of Chemical Physics
Volym120
Utgivningsnummer1
StatusPublished - 2004
PublikationskategoriForskning
Peer review utfördJa