Journal
SOFT MATTER
Volume 15, Issue 6, Pages 1155-1185Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8sm02085j
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Funding
- Ministry of Education, Youth and Sports of the Czech Republic [CZ.02.1.01/0.0/0.0/15_003/0000417-CUCAM, NPU I - POLYMAT LO1507]
- Charles University Research Centre [UNCE/SCI/014]
- Czech Science Foundation [17-02411Y]
- DFG [HO 1108/26-1, AR 593/7-1]
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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.
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