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

Akinshina, A; Linse, P

Authors

P Linse



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 Å 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.

Citation

Akinshina, A., & Linse, P. (2002). Monte Carlo simulations of polyion−macroion complexes. 1. Equal absolute polyion and macroion charges. Macromolecules, 35(13), 5183-5193. https://doi.org/10.1021/ma012052u

Journal Article Type Article
Publication Date Jan 1, 2002
Deposit Date Feb 17, 2017
Publicly Available Date Feb 17, 2017
Journal Macromolecules
Print ISSN 0024-9297
Publisher American Chemical Society
Volume 35
Issue 13
Pages 5183-5193
DOI https://doi.org/10.1021/ma012052u
Publisher URL http://dx.doi.org/10.1021/ma012052u
Additional Information Funders : Swedish National Research Council (NFR)

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