Evaluating the accuracy of a density functional theory of polymer solutions with additive hard sphere diameters
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/139712
- author
- Forsman, Jan LU and Woodward, C E
- organization
- publishing date
- 2004
- 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 (AIP)
- external identifiers
-
- wos:000187577400061
- pmid:15267312
- scopus:0942266856
- ISSN
- 0021-9606
- DOI
- 10.1063/1.1630292
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- c4edcfdf-157b-4876-8c00-9ddeeb712ab3 (old id 139712)
- date added to LUP
- 2016-04-01 12:15:57
- date last changed
- 2023-01-03 06:05:29
@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 (AIP)}},
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}},
doi = {{10.1063/1.1630292}},
volume = {{120}},
year = {{2004}},
}