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

Forsman, Jan LU and Woodward, C E (2004) In Journal of Chemical Physics 120(1). p.506-510
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... (More)
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. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
120
issue
1
pages
506 - 510
publisher
American Institute of Physics
external identifiers
  • wos:000187577400061
  • pmid:15267312
  • scopus:0942266856
ISSN
0021-9606
DOI
10.1063/1.1630292
language
English
LU publication?
yes
id
c4edcfdf-157b-4876-8c00-9ddeeb712ab3 (old id 139712)
date added to LUP
2007-07-17 09:30:56
date last changed
2017-01-01 04:59:24
@article{c4edcfdf-157b-4876-8c00-9ddeeb712ab3,
  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.},
  author       = {Forsman, Jan and Woodward, C E},
  issn         = {0021-9606},
  language     = {eng},
  number       = {1},
  pages        = {506--510},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Evaluating the accuracy of a density functional theory of polymer solutions with additive hard sphere diameters},
  url          = {http://dx.doi.org/10.1063/1.1630292},
  volume       = {120},
  year         = {2004},
}