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An interplay of electrostatic and excluded volume interactions in conformational behavior of a dipolar chain: Theory and Computer simulations

Abstract

The effect of an interplay between electrostatic and excluded volume interactions on the conformational behavior of a dipolar chain has been studied theoretically and by means of molecular dynamics simulations. Every monomer unit of the dipolar chain comprises a dipole formed by a charged group of the chain and an oppositely charged counterion. The counterion is assumed to freely move around the chain but keeping the distance between oppositely charged ions (the dipole length) fixed. The novelty of the developed mean-field theory is that variations of the dipole parameters (the dipole length and the counterion size) have been accounted for in both electrostatic and excluded volume contributions to the total free energy of the dipolar chain. It has been shown that conformational transitions between swollen and collapsed states of the chain can be induced by fine-tuning of the balance between electrostatic and excluded volume interactions. In particular, in low-polar media not only globule but also extended coil conformations can be realized even under strong electrostatic attraction. The results of MD simulations of a dipolar chain with variable dipolar length support theoretical conclusions.

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Publication details

The article was received on 20 Feb 2018, accepted on 05 Apr 2018 and first published on 10 Apr 2018


Article type: Communication
DOI: 10.1039/C8SM00346G
Citation: Soft Matter, 2018, Accepted Manuscript
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    An interplay of electrostatic and excluded volume interactions in conformational behavior of a dipolar chain: Theory and Computer simulations

    Y. Gordievskaya, Y. A. Budkov and E. Kramarenko, Soft Matter, 2018, Accepted Manuscript , DOI: 10.1039/C8SM00346G

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