A Monte Carlo study of solutions of oppositely charged polyelectrolytes

Hayashi, Y. ORCID: https://orcid.org/0000-0002-9207-6322, Ullner, M. and Linse, P. (2002) A Monte Carlo study of solutions of oppositely charged polyelectrolytes. The Journal of Chemical Physics, 116 (15). pp. 6836-6845. ISSN 0021-9606 doi: 10.1063/1.1460859

Abstract/Summary

The formation of complexes appearing in solutions containing oppositely charged polyelectrolytes has been investigated by Monte Carlo simulations using two different models. The polyions are described as flexible chains of 20 connected charged hard spheres immersed in a homogenous dielectric background representing water. The small ions are either explicitly included or their effect described by using a screened Coulomb potential. The simulated solutions contained 10 positively charged polyions with 0, 2, or 5 negatively charged polyions and the respective counterions. Two different linear charge densities were considered, and structure factors, radial distribution functions, and polyion extensions were determined. A redistribution of positively charged polyions involving strong complexes formed between the oppositely charged polyions appeared as the number of negatively charged polyions was increased. The nature of the complexes was found to depend on the linear charge density of the chains. The simplified model involving the screened Coulomb potential gave qualitatively similar results as the model with explicit small ions. Finally, owing to the complex formation, the sampling in configurational space is nontrivial, and the efficiency of different trial moves was examined.

Item Type	Article
URI	https://reading-clone.eprints-hosting.org/id/eprint/30823
Item Type	Article
Refereed	Yes
Divisions	Life Sciences > School of Biological Sciences > Department of Bio-Engineering
Publisher	American Institute of Physics
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