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Open AccessArticle

Explicit Ion Effects on the Charge and Conformation of Weak Polyelectrolytes

Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN 46556, USA
*
Author to whom correspondence should be addressed.
Current Address: Institute for Molecular Engineering, University of Chicago, Chicago, IL 60637, USA.
Current Address: Honeywell FM&T, Kansas City, MO 64147, USA.
Polymers 2019, 11(1), 183; https://doi.org/10.3390/polym11010183
Received: 23 November 2018 / Revised: 3 January 2019 / Accepted: 9 January 2019 / Published: 21 January 2019
(This article belongs to the Special Issue Simulations of Polymers)
The titration behavior of weak polyelectrolytes is of high importance, due to their uses in new technologies including nanofiltration and drug delivery applications. A comprehensive picture of polyelectrolyte titration under relevant conditions is currently lacking, due to the complexity of systems involved in the process. One must contend with the inherent structural and solvation properties of the polymer, the presence of counterions, and local chemical equilibria enforced by background salt concentration and solution acidity. Moreover, for these cases, the systems of interest have locally high concentrations of monomers, induced by polymer connectivity or confinement, and thus deviate from ideal titration behavior. This work furthers knowledge in this limit utilizing hybrid Monte Carlo–Molecular Dynamics simulations to investigate the influence of salt concentration, pK a , pH, and counterion valence in determining the coil-to-globule transition of poorly solvated weak polyelectrolytes. We characterize this transition at a range of experimentally relevant salt concentrations and explicitly examine the role multivalent salts play in determining polyelectrolyte ionization behavior and conformations. These simulations serve as an essential starting point in understanding the complexation between weak polyelectrolytes and ion rejection of self-assembled copolymer membranes. View Full-Text
Keywords: weak polyelectrolytes; complexation; polyelectrolyte complexation; coil-globule transition; polyelectrolyte brushes; phase transition; separations; drug delivery weak polyelectrolytes; complexation; polyelectrolyte complexation; coil-globule transition; polyelectrolyte brushes; phase transition; separations; drug delivery
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MDPI and ACS Style

Rathee, V.S.; Sidky, H.; Sikora, B.J.; Whitmer, J.K. Explicit Ion Effects on the Charge and Conformation of Weak Polyelectrolytes. Polymers 2019, 11, 183. https://doi.org/10.3390/polym11010183

AMA Style

Rathee VS, Sidky H, Sikora BJ, Whitmer JK. Explicit Ion Effects on the Charge and Conformation of Weak Polyelectrolytes. Polymers. 2019; 11(1):183. https://doi.org/10.3390/polym11010183

Chicago/Turabian Style

Rathee, Vikramjit S.; Sidky, Hythem; Sikora, Benjamin J.; Whitmer, Jonathan K. 2019. "Explicit Ion Effects on the Charge and Conformation of Weak Polyelectrolytes" Polymers 11, no. 1: 183. https://doi.org/10.3390/polym11010183

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