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Monte Carlo simulations of polyion-macroion complexes. 2. Polyion length and charge density dependence

Akinchina, Anna LU and Linse, Per LU (2003) In The Journal of Physical Chemistry Part B 107(32). p.8011-8021
Abstract
The complexation between a polyion and an oppositely charged spherical macroion in the framework of the primitive model has been studied by the use of Monte Carlo simulations. The polyion length, linear charge density, and bare persistence length are varied systematically, while the properties of the macroion are kept constant. The polyion charge to macroion charge ratio is varied between 1/4 and 4. The structure of the complex is investigated by direct visualization; polyion bead complexation probability; loop, tail, and train characteristics; degree of overcharging; and tail joint probability functions. The strongest complexes are observed for flexible chains, where the polyion is folded around the macroion. In the case of fully flexible... (More)
The complexation between a polyion and an oppositely charged spherical macroion in the framework of the primitive model has been studied by the use of Monte Carlo simulations. The polyion length, linear charge density, and bare persistence length are varied systematically, while the properties of the macroion are kept constant. The polyion charge to macroion charge ratio is varied between 1/4 and 4. The structure of the complex is investigated by direct visualization; polyion bead complexation probability; loop, tail, and train characteristics; degree of overcharging; and tail joint probability functions. The strongest complexes are observed for flexible chains, where the polyion is folded around the macroion. In the case of fully flexible chains, a transition from a collapsed state to a fluctuating two-tail state and eventually to a one-tail state are observed as the chain length is increased. As the stiffness is increased, several complex structures, such as multiloop, single-loop, and solenoid arrangements, and finally a structure involving only a single contact between the polyion and the macroion occur. In particular, for long and highly charged polyions, a transition from the one-tail state to a two-tail state appears as the chain stiffness is increased. A discussion with recent theories and other simulation studies is also provided. (Less)
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published
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in
The Journal of Physical Chemistry Part B
volume
107
issue
32
pages
8011 - 8021
publisher
The American Chemical Society
external identifiers
  • wos:000184665000007
  • scopus:0042388628
ISSN
1520-5207
DOI
language
English
LU publication?
yes
id
bde7e970-52ae-439c-93a1-a1a06465aae0 (old id 303833)
alternative location
http://pubs.acs.org/cgi-bin/article.cgi/jpcbfk/2003/107/i32/html/jp022460f.html
date added to LUP
2007-08-22 08:13:41
date last changed
2018-05-29 11:45:37
@article{bde7e970-52ae-439c-93a1-a1a06465aae0,
  abstract     = {The complexation between a polyion and an oppositely charged spherical macroion in the framework of the primitive model has been studied by the use of Monte Carlo simulations. The polyion length, linear charge density, and bare persistence length are varied systematically, while the properties of the macroion are kept constant. The polyion charge to macroion charge ratio is varied between 1/4 and 4. The structure of the complex is investigated by direct visualization; polyion bead complexation probability; loop, tail, and train characteristics; degree of overcharging; and tail joint probability functions. The strongest complexes are observed for flexible chains, where the polyion is folded around the macroion. In the case of fully flexible chains, a transition from a collapsed state to a fluctuating two-tail state and eventually to a one-tail state are observed as the chain length is increased. As the stiffness is increased, several complex structures, such as multiloop, single-loop, and solenoid arrangements, and finally a structure involving only a single contact between the polyion and the macroion occur. In particular, for long and highly charged polyions, a transition from the one-tail state to a two-tail state appears as the chain stiffness is increased. A discussion with recent theories and other simulation studies is also provided.},
  author       = {Akinchina, Anna and Linse, Per},
  issn         = {1520-5207},
  language     = {eng},
  number       = {32},
  pages        = {8011--8021},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part B},
  title        = {Monte Carlo simulations of polyion-macroion complexes. 2. Polyion length and charge density dependence},
  url          = {http://dx.doi.org/},
  volume       = {107},
  year         = {2003},
}