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

Akinshina, A; Linse, P

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)