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Structures and Synthesis of Zwitterionic Polymers
Polymers 2014, 6(5), 1602-1617; doi:10.3390/polym6051602

Structure of Microgels with Debye–Hückel Interactions

Theoretical Soft Matter and Biophysics, Institute for Advanced Simulation, Forschungszentrum Jülich, 52425 Jülich, Germany
* Author to whom correspondence should be addressed.
Received: 31 March 2014 / Revised: 13 May 2014 / Accepted: 19 May 2014 / Published: 23 May 2014
(This article belongs to the Special Issue Polyelectrolytes 2014)
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The structural properties of model microgel particles are investigated by molecular dynamics simulations applying a coarse-grained model. A microgel is comprised of a regular network of polymers internally connected by tetra-functional cross-links and with dangling ends at its surface. The self-avoiding polymers are modeled as bead-spring linear chains. Electrostatic interactions are taken into account by the Debye–Hückel potential. The microgels exhibit a quite uniform density under bad solvent conditions with a rather sharp surface. With increasing Debye length, structural inhomogeneities appear, their surface becomes fuzzy and, at very large Debye lengths, well defined again. Similarly, the polymer conformations change from a self-avoiding walk to a rod-like behavior. Thereby, the average polymer radius of gyration follows a scaling curve in terms of polymer length and persistence length, with an asymptotic rod-like behavior for swollen microgels and self-avoiding walk behavior for weakly swollen gel particles.
Keywords: microgel; swelling; computer simulation microgel; swelling; computer simulation
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Kobayashi, H.; Winkler, R.G. Structure of Microgels with Debye–Hückel Interactions. Polymers 2014, 6, 1602-1617.

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