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

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 e...

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Bibliographic Details
Published in:Gels 2017-12, Vol.4 (1), p.2
Main Authors: Sean, David, Landsgesell, Jonas, Holm, Christian
Format: Article
Language:English
Subjects:
Acid base equilibrium
Coffee
Computer simulation
computer simulations
Diffusion coefficient
electrophoresis
Equilibrium
Methods
Molecular dynamics
Monomers
nanogels
Objectives
Organic chemistry
Partial differential equations
Polyelectrolytes
Polymer melts
Properties (attributes)
reaction ensemble Monte Carlo
Theory
weak polyelectrolytes
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Summary: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 .
ISSN:2310-2861
2310-2861
DOI:10.3390/gels4010002