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A Monte Carlo study of solutions of oppositely charged polyelectrolytes

Hayashi, Yoshikatsu LU ; Ullner, Magnus LU and Linse, Per LU (2002) In Journal of Chemical Physics 116(15). p.6836-6845
Abstract
The formation of complexes appearing in solutions containing oppositely charged polyelectrolytes has been investigated by Monte Carlo simulations using two different models. The polyions are described as flexible chains of 20 connected charged hard spheres immersed in a homogenous dielectric background representing water. The small ions are either explicitly included or their effect described by using a screened Coulomb potential. The simulated solutions contained 10 positively charged polyions with 0, 2, or 5 negatively charged polyions and the respective counterions. Two different linear charge densities were considered, and structure factors, radial distribution functions, and polyion extensions were determined. A redistribution of... (More)
The formation of complexes appearing in solutions containing oppositely charged polyelectrolytes has been investigated by Monte Carlo simulations using two different models. The polyions are described as flexible chains of 20 connected charged hard spheres immersed in a homogenous dielectric background representing water. The small ions are either explicitly included or their effect described by using a screened Coulomb potential. The simulated solutions contained 10 positively charged polyions with 0, 2, or 5 negatively charged polyions and the respective counterions. Two different linear charge densities were considered, and structure factors, radial distribution functions, and polyion extensions were determined. A redistribution of positively charged polyions involving strong complexes formed between the oppositely charged polyions appeared as the number of negatively charged polyions was increased. The nature of the complexes was found to depend on the linear charge density of the chains. The simplified model involving the screened Coulomb potential gave qualitatively similar results as the model with explicit small ions. Finally, owing to the complex formation, the sampling in configurational space is nontrivial, and the efficiency of different trial moves was examined. (C) 2002 American Institute of Physics. (Less)
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organization
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Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
116
issue
15
pages
6836 - 6845
publisher
American Institute of Physics
external identifiers
  • wos:000174767200053
  • scopus:0037091213
ISSN
0021-9606
DOI
10.1063/1.1460859
language
English
LU publication?
yes
id
4a0b01eb-9bc2-4c22-ab2f-32646faf722b (old id 340636)
date added to LUP
2007-08-24 15:38:58
date last changed
2017-05-28 03:31:38
@article{4a0b01eb-9bc2-4c22-ab2f-32646faf722b,
  abstract     = {The formation of complexes appearing in solutions containing oppositely charged polyelectrolytes has been investigated by Monte Carlo simulations using two different models. The polyions are described as flexible chains of 20 connected charged hard spheres immersed in a homogenous dielectric background representing water. The small ions are either explicitly included or their effect described by using a screened Coulomb potential. The simulated solutions contained 10 positively charged polyions with 0, 2, or 5 negatively charged polyions and the respective counterions. Two different linear charge densities were considered, and structure factors, radial distribution functions, and polyion extensions were determined. A redistribution of positively charged polyions involving strong complexes formed between the oppositely charged polyions appeared as the number of negatively charged polyions was increased. The nature of the complexes was found to depend on the linear charge density of the chains. The simplified model involving the screened Coulomb potential gave qualitatively similar results as the model with explicit small ions. Finally, owing to the complex formation, the sampling in configurational space is nontrivial, and the efficiency of different trial moves was examined. (C) 2002 American Institute of Physics.},
  author       = {Hayashi, Yoshikatsu and Ullner, Magnus and Linse, Per},
  issn         = {0021-9606},
  language     = {eng},
  number       = {15},
  pages        = {6836--6845},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {A Monte Carlo study of solutions of oppositely charged polyelectrolytes},
  url          = {http://dx.doi.org/10.1063/1.1460859},
  volume       = {116},
  year         = {2002},
}