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Diffusion of Water in Amorphous Polymers at Different Temperatures Using Molecular Dynamics Simulation

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4 Author(s)
Dermitzaki, E.D. ; Dept. of Mech. Reliability & Micro Mater., Fraunhofer Inst. of Reliability & Microintegration, Berlin ; Bauer, J. ; Wunderle, B. ; Michel, B.

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 are 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

Published in:

Electronics Systemintegration Technology Conference, 2006. 1st  (Volume:2 )

Date of Conference:

5-7 Sept. 2006