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Simulation Study of the Conformational Properties of Diblock Polyelectrolytes in Salt Solutions

Show simple item record DABHADE, AKASH en_US CHAUDHURY, SRABANTI en_US 2021-09-27T07:06:51Z 2021-09-27T07:06:51Z 2021-11 en_US
dc.identifier.citation Chemistry-An Asian Journal, 16(21), 3354-3362. en_US
dc.identifier.issn 1861-4728 en_US
dc.identifier.issn 1861-471X en_US
dc.identifier.uri en_US
dc.description.abstract Coarse-grained molecular dynamics simulations are performed to understand the behavior of diblock polyelectrolytes in solutions of divalent salt by studying the conformations of chains over a wide range of salt concentrations. The polymer molecules are modeled as bead spring chains with different charged fractions and the counterions and salt ions are incorporated explicitly. Upon addition of a divalent salt, the salt cations replace the monovalent counterions, and the condensation of divalent salt cations onto the polyelectrolyte increases, and the chains favor to collapse. The condensation of ions changes with the salt concentration and depends on the charged fraction. Also, the degree of collapse at a given salt concentration changes with the increasing valency of the counterion due to the bridging effect. As a quantitative measure of the distribution of counterions around the polyelectrolyte chain, we study the radial distribution function between monomers on different polyelectrolytes and the counterions inside the counterion worm surrounding a polymer chain at different concentrations of the divalent salt. Our simulation results show a strong dependence of salt concentration on the conformational properties of diblock copolymers and indicate that it can tune the self-assembly behaviors of such charged polyelectrolyte block copolymers. en_US
dc.language.iso en en_US
dc.publisher Wiley en_US
dc.subject Diblock polyelectrolytes en_US
dc.subject Molecular dynamics simulations en_US
dc.subject Conformational behavior en_US
dc.subject 2021-SEP-WEEK3 en_US
dc.subject TOC-SEP-2021 en_US
dc.subject 2021 en_US
dc.title Simulation Study of the Conformational Properties of Diblock Polyelectrolytes in Salt Solutions en_US
dc.type Article en_US
dc.contributor.department Dept. of Chemistry en_US
dc.identifier.sourcetitle Chemistry-An Asian Journal en_US
dc.publication.originofpublisher Foreign en_US

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