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Molecular packing and small-penetrant diffusion in polystyrene: a molecular dynamics simulation study

โœ Scribed by Jie Han; Richard H. Boyd

Book ID
107847464
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
812 KB
Volume
37
Category
Article
ISSN
0032-3861

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Molecular dynamics simulations are performed to study the diffusion and permeation of gases, including argon, nitrogen, methane, carbon dioxide, and propane, in polystyrene over a wide range of temperatures. A jumping mechanism is observed for the diffusion of diffusants in polymer. The calculated d