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Computer Simulations of Static and Dynamical Properties of Weak Polyelectrolyte Nanogels in Salty Solutions

Institute for computational physics, University of Stuttgart, Allmandring 3, 70569 Stuttgart, Germany
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Received: 24 November 2017 / Revised: 21 December 2017 / Accepted: 23 December 2017 / Published: 27 December 2017
(This article belongs to the Special Issue Polyelectrolyte Gels)
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Abstract

We investigate the chemical equilibria of weak polyelectrolyte nanogels with reaction ensemble Monte Carlo simulations. With this method, the chemical identity of the nanogel monomers can change between neutral or charged following the acid-base equilibrium reaction HA ⇌ A + H+. We investigate the effect of changing the chemical equilibria by modifying the dissociation constant K a . These simulations allow for the extraction of static properties like swelling equilibria and the way in which charge—both monomer and ionic—is distributed inside the nanogel. Our findings reveal that, depending on the value of K a , added salt can either increase or decrease the gel size. Using the calculated mean-charge configurations of the nanogel from the reaction ensemble simulation as a quenched input to coupled lattice-Boltzmann molecular dynamics simulations, we investigate dynamical nanogel properties such as the electrophoretic mobility μ and the diffusion coefficient D. View Full-Text
Keywords: computer simulations; electrophoresis; molecular dynamics; reaction ensemble Monte Carlo; weak polyelectrolytes; nanogels computer simulations; electrophoresis; molecular dynamics; reaction ensemble Monte Carlo; weak polyelectrolytes; nanogels
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Sean, D.; Landsgesell, J.; Holm, C. Computer Simulations of Static and Dynamical Properties of Weak Polyelectrolyte Nanogels in Salty Solutions. Gels 2018, 4, 2.

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