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Polyelectrolytes confined to spherical cavities

Pais, AACC; Miguel, MG; Linse, Per LU and Lindman, Björn LU (2002) In Journal of Chemical Physics 117(3). p.1385-1394
Abstract
The effects of confining a polyelectrolyte solution containing a polyion and its counterions in spherical cavities of different sizes have been investigated by Monte Carlo simulations using a simple model system. Polyions of three different linear charge densities and counterions of three different valences have been examined. Structure, energy, and free energy properties of all systems have been determined as a function of the sphere radius. In nearly all cases, the free energy of confining the polyelectrolyte solution increases as the sphere radius is decreased. The free energy cost decreases as the linear charge density of the polyion is reduced and as the counterion valence is increased, although for completely different reasons. A... (More)
The effects of confining a polyelectrolyte solution containing a polyion and its counterions in spherical cavities of different sizes have been investigated by Monte Carlo simulations using a simple model system. Polyions of three different linear charge densities and counterions of three different valences have been examined. Structure, energy, and free energy properties of all systems have been determined as a function of the sphere radius. In nearly all cases, the free energy of confining the polyelectrolyte solution increases as the sphere radius is decreased. The free energy cost decreases as the linear charge density of the polyion is reduced and as the counterion valence is increased, although for completely different reasons. A strong consistency among the variations of the different structural and thermodynamic results on the linear charge density and counterion valence was found. The study provides information relevant for experimental systems of polyions confined to, e.g., viruses, vesicles, and zeolite cavities. (C) 2002 American Institute of Physics. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
117
issue
3
pages
1385 - 1394
publisher
American Institute of Physics
external identifiers
  • wos:000176600500046
  • scopus:0037100945
ISSN
0021-9606
DOI
10.1063/1.1483857
language
English
LU publication?
yes
id
885d1890-5620-4c04-9665-761cbf644b6b (old id 334137)
date added to LUP
2007-11-08 09:20:49
date last changed
2017-01-01 04:20:05
@article{885d1890-5620-4c04-9665-761cbf644b6b,
  abstract     = {The effects of confining a polyelectrolyte solution containing a polyion and its counterions in spherical cavities of different sizes have been investigated by Monte Carlo simulations using a simple model system. Polyions of three different linear charge densities and counterions of three different valences have been examined. Structure, energy, and free energy properties of all systems have been determined as a function of the sphere radius. In nearly all cases, the free energy of confining the polyelectrolyte solution increases as the sphere radius is decreased. The free energy cost decreases as the linear charge density of the polyion is reduced and as the counterion valence is increased, although for completely different reasons. A strong consistency among the variations of the different structural and thermodynamic results on the linear charge density and counterion valence was found. The study provides information relevant for experimental systems of polyions confined to, e.g., viruses, vesicles, and zeolite cavities. (C) 2002 American Institute of Physics.},
  author       = {Pais, AACC and Miguel, MG and Linse, Per and Lindman, Björn},
  issn         = {0021-9606},
  language     = {eng},
  number       = {3},
  pages        = {1385--1394},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Polyelectrolytes confined to spherical cavities},
  url          = {http://dx.doi.org/10.1063/1.1483857},
  volume       = {117},
  year         = {2002},
}