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

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