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

Hörstermann, Henning and Hentschke, Reinhard and Amkreutz, Marc and Hoffmann, Michael and Wirts-Rütters, Martin (2010) Predicting Water Sorption and Volume Swelling in Dense Polymer Systems via Computer Simulation. Journal of Physical Chemistry B, 114 (51). pp. 17013-17024. ISSN 1520-6106.

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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.

Item Type:Article
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Hoffmann, Michael0000-0001-6495-1946
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.
Funding AgencyGrant Number
Bundesministerium für Bildung und Forschung (BMBF)03 x 0502
Issue or Number:51
Record Number:CaltechAUTHORS:20150622-080825151
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Official Citation:Predicting Water Sorption and Volume Swelling in Dense Polymer Systems via Computer Simulation Henning Hörstermann, Reinhard Hentschke, Marc Amkreutz, Michael Hoffmann, and Martin Wirts-Rütters The Journal of Physical Chemistry B 2010 114 (51), 17013-17024 DOI: 10.1021/jp105210y
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:58388
Deposited By: Tony Diaz
Deposited On:22 Jun 2015 20:28
Last Modified:03 Mar 2020 13:01

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