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

Author

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

Author_Institution

Dept. of Mech. Reliability & Micro Mater., Fraunhofer Inst. of Reliability & Microintegration, Berlin

Volume

2

fYear

2006

fDate

5-7 Sept. 2006

Firstpage

762

Lastpage

772

Abstract

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

Keywords

classical field theory; molecular dynamics method; polymers; self-diffusion; stoichiometry; water; 1,2-Diaminoethan; 1,3-Bis-(2,3-epoxypropyl)-benzene; 300 to 400 K; NVT-thermodynamic boundary conditions; amine hardener; amorphous polymeric materials; classical force-field MD; diffusion mechanisms; molecular dynamics simulation; polymer molecular weight; polymer stoichiometry; self-diffusion coefficient; water diffusion; water molecules; Adhesives; Aerospace materials; Amorphous materials; Delamination; Failure analysis; Materials reliability; Packaging; Polymers; Temperature; Thermomechanical processes;

fLanguage

English

Publisher

ieee

Conference_Titel

Electronics Systemintegration Technology Conference, 2006. 1st

Conference_Location

Dresden

Print_ISBN

1-4244-0552-1

Electronic_ISBN

1-4244-0553-x

Type

conf

DOI

10.1109/ESTC.2006.280098

Filename

4060823