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Branched-linear polyion complexes at variable charge densities

Angelescu, Daniel G. and Linse, Per LU (2015) In Journal of Physics: Condensed Matter 27(35).
Abstract
Structural behavior of complexes formed by a charged and branched copolymer and an oppositely charged and linear polyion was examined by Monte Carlo simulations employing a coarse-grained bead-spring model. The fractional bead charge and the branching density were systematically varied; the former between 0e and 1e and the latter such that both the comb-polymer and the bottle-brush limits were included. The number of beads of the main chain of the branched copolymer and of the linear polyion was always kept constant and equal, and a single side-chain length was used. Our analysis involved characterization of the complex as well as investigation of size, shape, and flexibility of the charged moieties. An interplay between Coulomb... (More)
Structural behavior of complexes formed by a charged and branched copolymer and an oppositely charged and linear polyion was examined by Monte Carlo simulations employing a coarse-grained bead-spring model. The fractional bead charge and the branching density were systematically varied; the former between 0e and 1e and the latter such that both the comb-polymer and the bottle-brush limits were included. The number of beads of the main chain of the branched copolymer and of the linear polyion was always kept constant and equal, and a single side-chain length was used. Our analysis involved characterization of the complex as well as investigation of size, shape, and flexibility of the charged moieties. An interplay between Coulomb interaction and side-chain repulsion governed the structure of the polyion complex. At strong Coulomb interaction, the complexes underwent a gradual transition from a globular structure at low branching density to an extended one at high branching density. As the electrostatic coupling was decreased, the transition was smoothened and shifted to lower branching density, and, eventually, a behavior similar to that found for neutral branched polymer was observed. Structural analogies and dissimilarities with uncharged branched polymers in poor solutions are discussed. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
polyelectrolyte complexes, branched polymers, Monte Carlo simulations
in
Journal of Physics: Condensed Matter
volume
27
issue
35
publisher
IOP Publishing
external identifiers
  • wos:000362532200014
  • scopus:84939635338
ISSN
1361-648X
DOI
10.1088/0953-8984/27/35/355101
language
English
LU publication?
yes
id
df315f10-a26c-4e46-9eb2-469da0873631 (old id 8214532)
date added to LUP
2015-11-27 14:56:57
date last changed
2017-10-01 04:12:13
@article{df315f10-a26c-4e46-9eb2-469da0873631,
  abstract     = {Structural behavior of complexes formed by a charged and branched copolymer and an oppositely charged and linear polyion was examined by Monte Carlo simulations employing a coarse-grained bead-spring model. The fractional bead charge and the branching density were systematically varied; the former between 0e and 1e and the latter such that both the comb-polymer and the bottle-brush limits were included. The number of beads of the main chain of the branched copolymer and of the linear polyion was always kept constant and equal, and a single side-chain length was used. Our analysis involved characterization of the complex as well as investigation of size, shape, and flexibility of the charged moieties. An interplay between Coulomb interaction and side-chain repulsion governed the structure of the polyion complex. At strong Coulomb interaction, the complexes underwent a gradual transition from a globular structure at low branching density to an extended one at high branching density. As the electrostatic coupling was decreased, the transition was smoothened and shifted to lower branching density, and, eventually, a behavior similar to that found for neutral branched polymer was observed. Structural analogies and dissimilarities with uncharged branched polymers in poor solutions are discussed.},
  articleno    = {355101},
  author       = {Angelescu, Daniel G. and Linse, Per},
  issn         = {1361-648X},
  keyword      = {polyelectrolyte complexes,branched polymers,Monte Carlo simulations},
  language     = {eng},
  number       = {35},
  publisher    = {IOP Publishing},
  series       = {Journal of Physics: Condensed Matter},
  title        = {Branched-linear polyion complexes at variable charge densities},
  url          = {http://dx.doi.org/10.1088/0953-8984/27/35/355101},
  volume       = {27},
  year         = {2015},
}