An improved density functional description of hard sphere polymer fluids at low density.
(2003) In Journal of Chemical Physics 119(4). p.1889-1892- Abstract
- A refined formulation of an existing polymer density functional theory is presented, wherein an intrachain stiffness is introduced via a bending potential. Comparisons with Metropolis Monte Carlo simulations in a slit geometry shows that this leads to a considerable improvement of the predicted density profile for a hard sphere polymer melt, at low density. We also show how the corresponding surface interactions are affected by the inclusion of this intramolecular correlation. We expect that the improvement obtained will be even more important in the description of, for example, polyelectrolytes, although such comparisons are not made in this preliminary study. ©2003 American Institute of Physics.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/128679
- author
- Forsman, Jan LU and Woodward, C E
- organization
- publishing date
- 2003
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 119
- issue
- 4
- pages
- 1889 - 1892
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- wos:000184103000001
- scopus:0041707721
- ISSN
- 0021-9606
- DOI
- 10.1063/1.1595646
- 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
- a99d2425-4874-4eaa-a2e4-73b9cf9f1a5a (old id 128679)
- date added to LUP
- 2016-04-01 11:49:28
- date last changed
- 2023-04-04 03:41:01
@article{a99d2425-4874-4eaa-a2e4-73b9cf9f1a5a, abstract = {{A refined formulation of an existing polymer density functional theory is presented, wherein an intrachain stiffness is introduced via a bending potential. Comparisons with Metropolis Monte Carlo simulations in a slit geometry shows that this leads to a considerable improvement of the predicted density profile for a hard sphere polymer melt, at low density. We also show how the corresponding surface interactions are affected by the inclusion of this intramolecular correlation. We expect that the improvement obtained will be even more important in the description of, for example, polyelectrolytes, although such comparisons are not made in this preliminary study. ©2003 American Institute of Physics.}}, author = {{Forsman, Jan and Woodward, C E}}, issn = {{0021-9606}}, language = {{eng}}, number = {{4}}, pages = {{1889--1892}}, publisher = {{American Institute of Physics (AIP)}}, series = {{Journal of Chemical Physics}}, title = {{An improved density functional description of hard sphere polymer fluids at low density.}}, url = {{http://dx.doi.org/10.1063/1.1595646}}, doi = {{10.1063/1.1595646}}, volume = {{119}}, year = {{2003}}, }