A Fast Hybrid Molecular Dynamics Method for Estimating Gas Diffusion In Polymeric Glasses

Monday, October 17, 2011: 8:30 AM
Conrad B (Hilton Minneapolis)
Yingying Jiang, Department of Chemical Engineering, University of Texas at Austin, Austin, TX

A new hybrid Monte Carlo/Molecular Dynamics method is developed for estimating the slow diffusional processes of light gases in glassy polymers. Diffusion coefficients, as small as 10-9 cm2/s are estimated for penetrants in four different polymers at 298 K. In all cases, agreement between literature experimental data and values obtained from the fast hybrid molecular dynamics method ranges from good to excellent.

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