Strongly charged flexible polyelectrolytes in poor solvents: Molecular dynamics simulations with explicit solvent

Rakwoo Chang; Arun Yethiraj

doi:10.1063/1.1558312

Strongly charged flexible polyelectrolytes in poor solvents: Molecular dynamics simulations with explicit solvent

Rakwoo Chang, Arun Yethiraj

Department of Applied Chemistry

University of Wisconsin-Madison

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

66 Scopus citations

Abstract

Single-chain and many-chain molecular dynamics simulations for properties of salt-free flexible polyelecrolyte solutions in poor solvents are presented. Polymer molecules and counterions are modeled as charged bead spring chains and charged spheres, respectively. The solvent is treated explicitly, with solvent molecules modeled as uncharged spheres of the same size with monomer beads and counterions.

Original language	English
Pages (from-to)	6634-6647
Number of pages	14
Journal	Journal of Chemical Physics
Volume	118
Issue number	14
DOIs	https://doi.org/10.1063/1.1558312
State	Published - 8 Apr 2003

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title = "Strongly charged flexible polyelectrolytes in poor solvents: Molecular dynamics simulations with explicit solvent",

abstract = "Single-chain and many-chain molecular dynamics simulations for properties of salt-free flexible polyelecrolyte solutions in poor solvents are presented. Polymer molecules and counterions are modeled as charged bead spring chains and charged spheres, respectively. The solvent is treated explicitly, with solvent molecules modeled as uncharged spheres of the same size with monomer beads and counterions.",

author = "Rakwoo Chang and Arun Yethiraj",

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N2 - Single-chain and many-chain molecular dynamics simulations for properties of salt-free flexible polyelecrolyte solutions in poor solvents are presented. Polymer molecules and counterions are modeled as charged bead spring chains and charged spheres, respectively. The solvent is treated explicitly, with solvent molecules modeled as uncharged spheres of the same size with monomer beads and counterions.

AB - Single-chain and many-chain molecular dynamics simulations for properties of salt-free flexible polyelecrolyte solutions in poor solvents are presented. Polymer molecules and counterions are modeled as charged bead spring chains and charged spheres, respectively. The solvent is treated explicitly, with solvent molecules modeled as uncharged spheres of the same size with monomer beads and counterions.

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Strongly charged flexible polyelectrolytes in poor solvents: Molecular dynamics simulations with explicit solvent

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