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Polymers 2017, 9(1), 15; doi:10.3390/polym9010015

Polymer Conformations in Ionic Microgels in the Presence of Salt: Theoretical and Mesoscale Simulation Results

1
Theoretical Soft Matter and Biophysics, Institute of Complex Systems and Institute for Advanced Simulation, Forschungszentrum Jülich, D-52425 Jülich, Germany
2
Jülich Supercomputing Centre, Institute for Advanced Simulation, Forschungszentrum Jülich, 52425 Jülich, Germany
*
Author to whom correspondence should be addressed.
Academic Editors: Christine Wandrey, Ruth Freitag and Ulrich Scheler
Received: 21 November 2016 / Revised: 22 December 2016 / Accepted: 29 December 2016 / Published: 5 January 2017
(This article belongs to the Collection Polyelectrolytes)
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Abstract

We investigate the conformational properties of polymers in ionic microgels in the presence of salt ions by molecular dynamics simulations and analytical theory. A microgel particle consists of coarse-grained linear polymers, which are tetra-functionally crosslinked. Counterions and salt ions are taken into account explicitly, and charge-charge interactions are described by the Coulomb potential. By varying the charge interaction strength and salt concentration, we characterize the swelling of the polyelectrolytes and the charge distribution. In particular, we determine the amount of trapped mobile charges inside the microgel and the Debye screening length. Moreover, we analyze the polymer extension theoretically in terms of the tension blob model taking into account counterions and salt ions implicitly by the Debye–Hückel model. Our studies reveal a strong dependence of the amount of ions absorbed in the interior of the microgel on the electrostatic interaction strength, which is related to the degree of the gel swelling. This implies a dependence of the inverse Debye screening length κ on the ion concentration; we find a power-law increase of κ with the Coulomb interaction strength with the exponent 3 / 5 for a salt-free microgel and an exponent 1 / 2 for moderate salt concentrations. Additionally, the radial dependence of polymer conformations and ion distributions is addressed. View Full-Text
Keywords: microgel; nanogel; swelling; computer simulation; charge distribution; charge screening microgel; nanogel; swelling; computer simulation; charge distribution; charge screening
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Kobayashi, H.; Halver, R.; Sutmann, G.; Winkler, R.G. Polymer Conformations in Ionic Microgels in the Presence of Salt: Theoretical and Mesoscale Simulation Results. Polymers 2017, 9, 15.

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