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Stepwise Disproportionation in Polyelectrolyte Complexes

Dias, R. S.; Linse, Per LU and paisi, A. A. C. C. (2011) In Journal of Computational Chemistry 32(12). p.2697-2707
Abstract
Structural properties and the topology of polyelectrolyte complexes (PECs) formed in solution have been investigated under different conditions by Monte Carlo simulations using a coarse-grained model. The extension of individual polyions has been characterized by their radius of gyration, whereas the composition of the complexes has been investigated by their net charge and their internal topological structure by a novel analysis describing how the shorter polycations link to monomers of the longer polyanion. Conditions have been found at which the polyanion and a given number of polycations form distinguishable complexes differing in (i) the polyanion conformation and (ii) the fraction of polycations being in extended and collapsed... (More)
Structural properties and the topology of polyelectrolyte complexes (PECs) formed in solution have been investigated under different conditions by Monte Carlo simulations using a coarse-grained model. The extension of individual polyions has been characterized by their radius of gyration, whereas the composition of the complexes has been investigated by their net charge and their internal topological structure by a novel analysis describing how the shorter polycations link to monomers of the longer polyanion. Conditions have been found at which the polyanion and a given number of polycations form distinguishable complexes differing in (i) the polyanion conformation and (ii) the fraction of polycations being in extended and collapsed states. Thus, at equilibrium, these PECs display a stepwise variation of the degree of intrachain disproportionation within the polyanion (also referred to as intrachain segregation), concomitant with the interchain disproportionation of the polycations, which is in agreement with previous theoretical predictions. The coexistence of the different polyelectrolyte complex structures appears, generally, at mixing ratios close to but different from charge equivalence and, as a consequence, broad polyelectrolyte size distributions are commonly obtained. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 2697-2707, 2011 (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Intrachain and interchain segregation, coexistence, Monte Carlo, simulations, polyplexes, DNA condensation
in
Journal of Computational Chemistry
volume
32
issue
12
pages
2697 - 2707
publisher
John Wiley & Sons
external identifiers
  • wos:000293110700019
  • scopus:79959746685
ISSN
1096-987X
DOI
10.1002/jcc.21851
language
English
LU publication?
yes
id
83852675-a5c6-4702-b0c4-3c4289e3fa23 (old id 2159432)
date added to LUP
2011-09-22 07:58:48
date last changed
2017-10-22 04:08:08
@article{83852675-a5c6-4702-b0c4-3c4289e3fa23,
  abstract     = {Structural properties and the topology of polyelectrolyte complexes (PECs) formed in solution have been investigated under different conditions by Monte Carlo simulations using a coarse-grained model. The extension of individual polyions has been characterized by their radius of gyration, whereas the composition of the complexes has been investigated by their net charge and their internal topological structure by a novel analysis describing how the shorter polycations link to monomers of the longer polyanion. Conditions have been found at which the polyanion and a given number of polycations form distinguishable complexes differing in (i) the polyanion conformation and (ii) the fraction of polycations being in extended and collapsed states. Thus, at equilibrium, these PECs display a stepwise variation of the degree of intrachain disproportionation within the polyanion (also referred to as intrachain segregation), concomitant with the interchain disproportionation of the polycations, which is in agreement with previous theoretical predictions. The coexistence of the different polyelectrolyte complex structures appears, generally, at mixing ratios close to but different from charge equivalence and, as a consequence, broad polyelectrolyte size distributions are commonly obtained. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 2697-2707, 2011},
  author       = {Dias, R. S. and Linse, Per and paisi, A. A. C. C.},
  issn         = {1096-987X},
  keyword      = {Intrachain and interchain segregation,coexistence,Monte Carlo,simulations,polyplexes,DNA condensation},
  language     = {eng},
  number       = {12},
  pages        = {2697--2707},
  publisher    = {John Wiley & Sons},
  series       = {Journal of Computational Chemistry},
  title        = {Stepwise Disproportionation in Polyelectrolyte Complexes},
  url          = {http://dx.doi.org/10.1002/jcc.21851},
  volume       = {32},
  year         = {2011},
}