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Published December 30, 2010 | public
Journal Article

Predicting Water Sorption and Volume Swelling in Dense Polymer Systems via Computer Simulation

Abstract

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 a curing agent are generated. For the adhesive, we use a new approach for the generation of the cross-linked polymer networks. It takes into account the chemical reaction kinetics of the curing reaction and, therefore, results in more realistic network structures. On the basis of the corresponding model structures, the equilibrium water content and the swelling ratio of amorphous PA-6 and of the DGEBA+IPD networks are calculated via computer simulation for different thermodynamic conditions. A hybrid method is used combining the molecular dynamics technique with an accelerated test particle insertion method. The results are in reasonable agreement with experiments and, in the case of the PA-6 system, with results obtained via other computer simulation methods.

Additional Information

© 2010 American Chemical Society. Received: June 7, 2010; Revised Manuscript Received: November 17, 2010. This work was supported through a grant from the German Federal Ministry of Education and Research (BMBF, Grant No.: 03 x 0502). We are also grateful to Jens Koschel (Sartorius AG), Jana Kolbe (Fraunhofer IFAM), Karsten Maenz (Carl Zeiss Jena GmbH), and Enno Oyen (Bergische Universität Wuppertal) for a number of helpful discussions.

Additional details

Created:
August 19, 2023
Modified:
October 23, 2023