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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 3.0).

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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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