Network structures in solutions of rigid-chain polyelectrolytes: Computer simulation

The results of molecular dynamics simulation of solutions of highly charged rigid-chain polymers in the presence of multivalent counterions are presented. The processes of self-assembly of macromolecules that occur during the condensation of counterions and depend on temperature, the dielectric perm...

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Bibliographic Details
Published inPolymer Science. Series A Vol. 49; no. 5; pp. 611 - 616
Main Authors Gus’kova, O. A., Pavlov, A. S., Khalatur, P. G.
Format Journal Article
LanguageEnglish
Published Oxford Springer Nature B.V 01.05.2007
Subjects
Polymers
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Summary:The results of molecular dynamics simulation of solutions of highly charged rigid-chain polymers in the presence of multivalent counterions are presented. The processes of self-assembly of macromolecules that occur during the condensation of counterions and depend on temperature, the dielectric permittivity of the medium, and the charge of counterions were studied. Various conformational rearrangements induced by changing the parameters of the medium were examined. The conditions that lead to the formation of network superstructures composed of aggregating polymer chains were found. Size distribution functions for free-volume holes were constructed and the average dimensions of voids in the network structures formed were calculated.[PUBLICATION ABSTRACT]
ISSN:0965-545X
1555-6107
DOI:10.1134/S0965545X07050161