Regensburg 2010 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 4: Focus: Structure and Dynamics of Responsive Hydrogels II
CPP 4.2: Talk
Monday, March 22, 2010, 14:30–14:45, H37
Molecular simulation study of the volume transition of hydrogels — •Jonathan Walter1, Viktor Ermatchkov1, Jadran Vrabec2, and Hans Hasse1 — 1Laboratory of Engineering Thermodynamics, University of Kaiserslautern, 67663 Kaiserslautern, Germany — 2Thermodynamics and Energy Technology, University of Paderborn, 33098 Paderborn, Germany
Hydrogels are three-dimensional networks of hydrophilic polymers. The swelling behaviour, one of their most interesting properties, is determined by their network properties and the external conditions. The volume transition of hydrogels mainly depends on the nature of the polymer backbone and the solvent. The cross-linker usually only has a minor influence. This allows studying the volume transition of hydrogel by simulations of the computationally much less expensive polymer strand + solvent system. The volume transition of the hydrogel then corresponds to the change of the polymer strand between its collapsed form in a poor solvent and its stretched form in a good solvent. Here, the swelling and collapsing of Poly(N-isopropylacrylamide) is studied by molecular dynamics simulation on the basis of transferable all-atom and united-atom force fields using explicit solvent models from different literature sources. This work focuses on the influence of the temperature and solvent composition on the volume transition of the hydrogel. It is shown that the molecular simulations allow qualitative predictions of the swelling behaviour observed in experiments.