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Monte Carlo simulations of cross-linked polyelectrolyte gels with oppositely charged macroions

Edgecombe, Samuel LU and Linse, Per LU (2006) In Langmuir 22(8). p.3836-3843
Abstract
The volume and structural changes upon replacement of oppositely charged network counterions for oppositely charged macroions in cross-linked polyelectrolyte gels have been investigated by Monte Carlo simulations using a coarse-grained model. Initially, the gel deswells, but after an approximately equivalent amount of macroions, the gel starts to swell again. The deswelling effect is greatest for small and highly charged macroions. The role of different network properties on the deswelling has also been examined. The initial deswelling is understood in terms of a replacement of confined counterions with macroions, thereby reducing the osmotic pressure originating from the counterions. At these conditions, macroions are located near network... (More)
The volume and structural changes upon replacement of oppositely charged network counterions for oppositely charged macroions in cross-linked polyelectrolyte gels have been investigated by Monte Carlo simulations using a coarse-grained model. Initially, the gel deswells, but after an approximately equivalent amount of macroions, the gel starts to swell again. The deswelling effect is greatest for small and highly charged macroions. The role of different network properties on the deswelling has also been examined. The initial deswelling is understood in terms of a replacement of confined counterions with macroions, thereby reducing the osmotic pressure originating from the counterions. At these conditions, macroions are located near network nodes with various degrees of network chains wrapping them. At charge equivalence, a profound change in the network structure has appeared. At these conditions, the cohesive electrostatic interaction and the excluded volume effect of the macroions strongly influence the equilibrium volume of the gel. Our model system reproduces many characteristic experimental observations of polyelectrolyte gels containing oppositely charged surfactants. (Less)
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author
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publishing date
type
Contribution to journal
publication status
published
subject
in
Langmuir
volume
22
issue
8
pages
3836 - 3843
publisher
The American Chemical Society (ACS)
external identifiers
  • wos:000236745700059
  • scopus:33646345343
  • pmid:16584264
ISSN
0743-7463
DOI
10.1021/la053193i
language
English
LU publication?
yes
id
a0d645e5-3018-47a5-9f95-5fba0ed6552d (old id 413997)
date added to LUP
2016-04-01 11:41:03
date last changed
2021-08-18 04:04:02
@article{a0d645e5-3018-47a5-9f95-5fba0ed6552d,
  abstract     = {The volume and structural changes upon replacement of oppositely charged network counterions for oppositely charged macroions in cross-linked polyelectrolyte gels have been investigated by Monte Carlo simulations using a coarse-grained model. Initially, the gel deswells, but after an approximately equivalent amount of macroions, the gel starts to swell again. The deswelling effect is greatest for small and highly charged macroions. The role of different network properties on the deswelling has also been examined. The initial deswelling is understood in terms of a replacement of confined counterions with macroions, thereby reducing the osmotic pressure originating from the counterions. At these conditions, macroions are located near network nodes with various degrees of network chains wrapping them. At charge equivalence, a profound change in the network structure has appeared. At these conditions, the cohesive electrostatic interaction and the excluded volume effect of the macroions strongly influence the equilibrium volume of the gel. Our model system reproduces many characteristic experimental observations of polyelectrolyte gels containing oppositely charged surfactants.},
  author       = {Edgecombe, Samuel and Linse, Per},
  issn         = {0743-7463},
  language     = {eng},
  number       = {8},
  pages        = {3836--3843},
  publisher    = {The American Chemical Society (ACS)},
  series       = {Langmuir},
  title        = {Monte Carlo simulations of cross-linked polyelectrolyte gels with oppositely charged macroions},
  url          = {http://dx.doi.org/10.1021/la053193i},
  doi          = {10.1021/la053193i},
  volume       = {22},
  year         = {2006},
}