Modeling solution of flexible polyelectrolyte in explicit solvent

Yurij V. Kalyuzhnyi; V. Vlachy; P. T. Cummings

doi:10.1016/j.cplett.2007.03.028

Modeling solution of flexible polyelectrolyte in explicit solvent

Yurij V. Kalyuzhnyi^*
, V. Vlachy
, P. T. Cummings

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

20 Citations (Scopus)

Abstract

Mixture of flexible polyions with 120 monomer units, equivalent number of oppositely charged counterions and solvent molecules, represented by hard spheres with four square-well off-center sites, was studied by an extension of the product-reactant Ornstein-Zernike theory. Polyions were represented as freely jointed chains of charged hard spheres, and all the species were embedded in continuous dielectric. The calculations were performed varying the concentration of monomer units and strength of interaction between various species. The model is able to mimic rich experimental behavior of polyelectrolyte solutions.

Original language	English
Pages (from-to)	238-243
Number of pages	6
Journal	Chemical Physics Letters
Volume	438
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2007.03.028
Publication status	Published - 20 Apr 2007

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2007.03.028

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AU - Cummings, P. T.

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Y1 - 2007/4/20

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AB - Mixture of flexible polyions with 120 monomer units, equivalent number of oppositely charged counterions and solvent molecules, represented by hard spheres with four square-well off-center sites, was studied by an extension of the product-reactant Ornstein-Zernike theory. Polyions were represented as freely jointed chains of charged hard spheres, and all the species were embedded in continuous dielectric. The calculations were performed varying the concentration of monomer units and strength of interaction between various species. The model is able to mimic rich experimental behavior of polyelectrolyte solutions.

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DO - 10.1016/j.cplett.2007.03.028

M3 - Article

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SP - 238

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Modeling solution of flexible polyelectrolyte in explicit solvent

Abstract

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