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Modeling Gel Swelling Equilibrium in Mean-Field: From explicit Models to Poisson-Boltzmann by Landsgesell, Jonas; Sean, David; Kreissl, Patrick; Szuttor, Kai; Holm, Christian is a scholarly article available to read on EtoBox.

What is Modeling Gel Swelling Equilibrium in Mean-Field: From explicit Models to Poisson-Boltzmann about?

We develop a double mean-field theory for charged macrogels immersed in electrolyte solutions in the spirit of the cell model approach. We first demonstrate that the equilibrium sampling of a single explicit coarse-grained charged polymer in a cell yields accurate predictions of the swelling equilibrium if the geometry is suitably chosen and all pressure contributions have been incorporated accurately. We then replace the explicit flexible chain by a suitably modeled penetrable charged rod that allows to compute all pressure terms within the Poisson-Boltzmann approximation. This model, albeit computationally cheap, yields excellent predictions of swelling equilibria under varying chain length, polymer charge fraction, and external reservoir salt concentrations when compared to coarse-grained molecular dynamics simulations of charged macrogels. We present an extension of the model to the experimentally relevant cases of pH-sensitive gels.

Author

Landsgesell, Jonas; Sean, David; Kreissl, Patrick; Szuttor, Kai; Holm, Christian

Published

2019

Language

EN