Brownian dynamics simulations of salt-free polyelectrolyte solutions

Rakwoo Chang; Arun Yethiraj

doi:10.1063/1.1453396

Brownian dynamics simulations of salt-free polyelectrolyte solutions

Rakwoo Chang, Arun Yethiraj

Department of Applied Chemistry

University of Wisconsin-Madison

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

50 Scopus citations

Abstract

The properties of salt-free polyelectrolyte solutions were studied using Brownian dynamics (BD) simulations. The polymers and counterions were modeled as charged spheres and charged bead-spring chains. The configurations were generated using a Monte Carlo simulation and were equilibrated using BD simulations. A strong coupling between counterions and polyions was found and it was shown that this coupling became weaker as the concentration was increased.

Original language	English
Pages (from-to)	5284-5298
Number of pages	15
Journal	Journal of Chemical Physics
Volume	116
Issue number	12
DOIs	https://doi.org/10.1063/1.1453396
State	Published - 22 Mar 2002

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title = "Brownian dynamics simulations of salt-free polyelectrolyte solutions",

abstract = "The properties of salt-free polyelectrolyte solutions were studied using Brownian dynamics (BD) simulations. The polymers and counterions were modeled as charged spheres and charged bead-spring chains. The configurations were generated using a Monte Carlo simulation and were equilibrated using BD simulations. A strong coupling between counterions and polyions was found and it was shown that this coupling became weaker as the concentration was increased.",

author = "Rakwoo Chang and Arun Yethiraj",

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AU - Yethiraj, Arun

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AB - The properties of salt-free polyelectrolyte solutions were studied using Brownian dynamics (BD) simulations. The polymers and counterions were modeled as charged spheres and charged bead-spring chains. The configurations were generated using a Monte Carlo simulation and were equilibrated using BD simulations. A strong coupling between counterions and polyions was found and it was shown that this coupling became weaker as the concentration was increased.

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U2 - 10.1063/1.1453396

DO - 10.1063/1.1453396

M3 - Article

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EP - 5298

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 12

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Brownian dynamics simulations of salt-free polyelectrolyte solutions

Abstract

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