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Issue 6, 2019
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Simulations of ionization equilibria in weak polyelectrolyte solutions and gels

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Abstract

This article recapitulates the state of the art regarding simulations of ionization equilibria of weak polyelectrolyte solutions and gels. We start out by reviewing the essential thermodynamics of ionization and show how the weak polyelectrolyte ionization differs from the ionization of simple weak acids and bases. Next, we describe simulation methods for ionization reactions, focusing on two methods: the constant-pH ensemble and the reaction ensemble. After discussing the advantages and limitations of both methods, we review the existing simulation literature. We discuss coarse-grained simulations of weak polyelectrolytes with respect to ionization equilibria, conformational properties, and the effects of salt, both in good and poor solvent conditions. This is followed by a discussion of branched star-like weak polyelectrolytes and weak polyelectrolyte gels. At the end we touch upon the interactions of weak polyelectrolytes with other polymers, surfaces, nanoparticles and proteins. Although proteins are an important class of weak polyelectrolytes, we explicitly exclude simulations of protein ionization equilibria, unless they involve protein–polyelectrolyte interactions. Finally, we try to identify gaps and open problems in the existing simulation literature, and propose challenges for future development.

Graphical abstract: Simulations of ionization equilibria in weak polyelectrolyte solutions and gels

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Article information


Submitted
12 Oct 2018
Accepted
09 Jan 2019
First published
14 Jan 2019

Soft Matter, 2019,15, 1155-1185
Article type
Review Article

Simulations of ionization equilibria in weak polyelectrolyte solutions and gels

J. Landsgesell, L. Nová, O. Rud, F. Uhlík, D. Sean, P. Hebbeker, C. Holm and P. Košovan, Soft Matter, 2019, 15, 1155
DOI: 10.1039/C8SM02085J

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