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
Author to whom correspondence should be addressed.
Received: 24 November 2017 / Revised: 21 December 2017 / Accepted: 23 December 2017 / Published: 27 December 2017
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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−
. We investigate the effect of changing the chemical equilibria by modifying the dissociation constant
. 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
, 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
and the diffusion coefficient D
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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.
Sean D, Landsgesell J, Holm C. Computer Simulations of Static and Dynamical Properties of Weak Polyelectrolyte Nanogels in Salty Solutions. Gels. 2018; 4(1):2.
Sean, David; Landsgesell, Jonas; Holm, Christian. 2018. "Computer Simulations of Static and Dynamical Properties of Weak Polyelectrolyte Nanogels in Salty Solutions." Gels 4, no. 1: 2.
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