Advanced

Monte Carlo simulations of polyion-macroion complexes. 1. Equal absolute polyion and macroion charges

Akinchina, Anna LU and Linse, Per LU (2002) In Macromolecules 35(13). p.5183-5193
Abstract
Intermolecular structures of complexes formed between a charged polymer and a spherical and oppositely charged macroion have been studied by employing the primitive model solved by Monte Carlo simulations. The strong-complex case involving a polyion and a macroion with equal absolute charges and without small ions was considered. The influence of the polyion flexibility with a bare persistence length ranging from 7 to 1000 Angstrom for four different systems characterized by different polyion linear charge densities and macroion sizes has been examined. Radial distributions, polyion bead complexation probabilities, loop, tail, and train characteristics, and energetic analysis have been performed. The strongest and most compact complex,... (More)
Intermolecular structures of complexes formed between a charged polymer and a spherical and oppositely charged macroion have been studied by employing the primitive model solved by Monte Carlo simulations. The strong-complex case involving a polyion and a macroion with equal absolute charges and without small ions was considered. The influence of the polyion flexibility with a bare persistence length ranging from 7 to 1000 Angstrom for four different systems characterized by different polyion linear charge densities and macroion sizes has been examined. Radial distributions, polyion bead complexation probabilities, loop, tail, and train characteristics, and energetic analysis have been performed. The strongest and most compact complex, involving a collapsed polyion wrapping the macroion, was formed for a semiflexible chain. As the stiffness was increased, this state was transformed into a range of different structures comprising "tennis ball seam"-like, solenoid, multiloop ("rosette"), and single-loop arrangements as well as structures involving only a single polyion-macroion contact region. (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
Macromolecules
volume
35
issue
13
pages
5183 - 5193
publisher
The American Chemical Society
external identifiers
  • wos:000176215500045
  • scopus:0037130004
ISSN
0024-9297
DOI
10.1021/ma012052u
language
English
LU publication?
yes
id
e13a4108-56d8-4a73-8f63-3d2997a3aa85 (old id 335476)
date added to LUP
2007-08-06 14:17:54
date last changed
2017-11-05 03:40:45
@article{e13a4108-56d8-4a73-8f63-3d2997a3aa85,
  abstract     = {Intermolecular structures of complexes formed between a charged polymer and a spherical and oppositely charged macroion have been studied by employing the primitive model solved by Monte Carlo simulations. The strong-complex case involving a polyion and a macroion with equal absolute charges and without small ions was considered. The influence of the polyion flexibility with a bare persistence length ranging from 7 to 1000 Angstrom for four different systems characterized by different polyion linear charge densities and macroion sizes has been examined. Radial distributions, polyion bead complexation probabilities, loop, tail, and train characteristics, and energetic analysis have been performed. The strongest and most compact complex, involving a collapsed polyion wrapping the macroion, was formed for a semiflexible chain. As the stiffness was increased, this state was transformed into a range of different structures comprising "tennis ball seam"-like, solenoid, multiloop ("rosette"), and single-loop arrangements as well as structures involving only a single polyion-macroion contact region.},
  author       = {Akinchina, Anna and Linse, Per},
  issn         = {0024-9297},
  language     = {eng},
  number       = {13},
  pages        = {5183--5193},
  publisher    = {The American Chemical Society},
  series       = {Macromolecules},
  title        = {Monte Carlo simulations of polyion-macroion complexes. 1. Equal absolute polyion and macroion charges},
  url          = {http://dx.doi.org/10.1021/ma012052u},
  volume       = {35},
  year         = {2002},
}