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Monte Carlo simulation of defect-free cross-linked polyelectrolyte gels

Schneider, Stefanie LU and Linse, Per LU (2003) In The Journal of Physical Chemistry Part B 107(32). p.8030-8040
Abstract
Model systems of cross-linked polyelectrolyte gels were investigated by means of Monte Carlo simulations. The model contained a charged defect-free th

ee-dimensional network of a diamond-like topology and explicit counterions. Pressure vs volume relations and chain extensions were determined and compared to those of the corresponding polyelectrolyte solution. The structure of the gel was characterized by radial distribution functions. In the swollen state, the network particles and the counterions are inhomogeneously distributed in space. Also, the properties of the polyelectrolyte gels were investigated at different charge density, cross-linking density, chain flexibility, and counterion valence. An increase in the gel volume was... (More)
Model systems of cross-linked polyelectrolyte gels were investigated by means of Monte Carlo simulations. The model contained a charged defect-free th

ee-dimensional network of a diamond-like topology and explicit counterions. Pressure vs volume relations and chain extensions were determined and compared to those of the corresponding polyelectrolyte solution. The structure of the gel was characterized by radial distribution functions. In the swollen state, the network particles and the counterions are inhomogeneously distributed in space. Also, the properties of the polyelectrolyte gels were investigated at different charge density, cross-linking density, chain flexibility, and counterion valence. An increase in the gel volume was observed for increasing charge density, decreasing cross-linking density, and increasing chain stiffness. The exchange of the monovalent counterions for divalent counterions reduced the equilibrium volume of the gel substantially. The affine assumption, which states that a linear relation exists between chain end-to-end separation and macroscopic gel size, was found to be only of limited validity, whereas the Gaussian chain appr

ximation was never fulfilled for polyelectrolyte gels. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part B
volume
107
issue
32
pages
8030 - 8040
publisher
The American Chemical Society
external identifiers
  • wos:000184665000009
  • scopus:0042880835
ISSN
1520-5207
DOI
10.1021/jp022336w
language
English
LU publication?
yes
id
14614373-a179-48ab-afa5-80b70c2ebe08 (old id 122197)
date added to LUP
2007-07-12 11:16:40
date last changed
2018-08-19 04:04:52
@article{14614373-a179-48ab-afa5-80b70c2ebe08,
  abstract     = {Model systems of cross-linked polyelectrolyte gels were investigated by means of Monte Carlo simulations. The model contained a charged defect-free th<br/><br>
ee-dimensional network of a diamond-like topology and explicit counterions. Pressure vs volume relations and chain extensions were determined and compared to those of the corresponding polyelectrolyte solution. The structure of the gel was characterized by radial distribution functions. In the swollen state, the network particles and the counterions are inhomogeneously distributed in space. Also, the properties of the polyelectrolyte gels were investigated at different charge density, cross-linking density, chain flexibility, and counterion valence. An increase in the gel volume was observed for increasing charge density, decreasing cross-linking density, and increasing chain stiffness. The exchange of the monovalent counterions for divalent counterions reduced the equilibrium volume of the gel substantially. The affine assumption, which states that a linear relation exists between chain end-to-end separation and macroscopic gel size, was found to be only of limited validity, whereas the Gaussian chain appr<br/><br>
ximation was never fulfilled for polyelectrolyte gels.},
  author       = {Schneider, Stefanie and Linse, Per},
  issn         = {1520-5207},
  language     = {eng},
  number       = {32},
  pages        = {8030--8040},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part B},
  title        = {Monte Carlo simulation of defect-free cross-linked polyelectrolyte gels},
  url          = {http://dx.doi.org/10.1021/jp022336w},
  volume       = {107},
  year         = {2003},
}