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Diffusion of water in amorphous polymers at different temperatures using molecular dynamics simulation

: Dermitzaki, E.; Bauer, J.; Wunderle, B.; Michel, B.


TU Dresden, Institut für Aufbau- und Verbindungstechnik der Elektronik -IAVT-; Institute of Electrical and Electronics Engineers -IEEE-:
1st Electronics Systemintegration Technology Conference, ESTC 2006. Vol.2 : Dresden, 5.-7.9.2006
New York, NY: IEEE, 2006
ISBN: 1-4244-0552-1
ISBN: 1-4244-0553-X
Electronics Systemintegration Technology Conference (ESTC) <1, 2006, Dresden>
Conference Paper
Fraunhofer IZM ()

The present work deals with the self-diffusion coefficient of water molecules in amorphous polymeric materials (aromatic epoxy: 1,3-Bis-(2,3-epoxypropyl)-benzene and amine hardener: 1,2-Diaminoethan). Both experiments and Molecular Dynamics (MD) simulations examine the temperature range of 300-400K, where diffusion coefficients will be calculated under NVT - thermodynamic boundary conditions by using a classical force-field MD. The diffusion mechanisms are examined as a function of the stoichiometry and molecular weight of the polymers. The influence of numerical artefacts is also discussed.