Regensburg 2010 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 34: Poster: Elastomers and Gels
CPP 34.3: Poster
Mittwoch, 24. März 2010, 17:30–19:00, Poster C
Predicting water sorption and volume swelling in dense polymer systems via computer simulation — •Henning Hörstermann1, Reinhard Hentschke1, Marc Amkreutz2, Michael Hoffmann2, and Martin Wirts-Rütters2 — 1Bergische Universität Wuppertal, Germany — 2Fraunhofer-Institut für Fertigungstechnik und Angewandte Materialforschung, Bremen, Germany
Atomistic model structures of amorphous polyamide 6 (PA-6) and of an adhesive system consisting of the diglycidyl ether of bisphenol A (DGEBA) as epoxy resin and isophorone diamine (IPD) as curing agent are generated. In the case of the adhesive, we use a new approach for the generation of the cross-linked polymer networks. This takes into account the chemical reaction kinetics of the curing reaction and thus, results in more realistic network structures. Based on these, the equilibrium water content and the swelling ratio of the DGEBA + IPD networks and the amorphous PA-6 are calculated via computer simulation for different thermodynamic conditions. Therefore, we use a hybrid method combining the molecular dynamics technique with an accelerated test particle insertion method. Our results are in reasonable agreement with experiments and, in the case of the PA-6 system, with results from other computer simulation methods.