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Molecular Dynamics Simulations of the Diffusion of Small Chain Hydrocarbons in 8-Ring Zeolites †

✍ Scribed by Combariza, Aldo F.; Sastre, German; Corma, Avelino

Book ID
120085081
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
544 KB
Volume
115
Category
Article
ISSN
1932-7447

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📜 SIMILAR VOLUMES

Insights into diffusion of gases in zeol
Insights into diffusion of gases in zeolites gained from molecular dynamics simulations
✍ R. Krishna; J.M. van Baten 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 787 KB

The Maxwell-Stefan (M-S) diffusivities -D i of a variety of gases (He, Ne, Ar, Kr, H 2 , N 2 , CO 2 , CH 4 ) in six different all-silica zeolite structures (MFI, AFI, FAU, CHA, DDR, and LTA) have been determined using molecular dynamics (MD) simulations for a range of molar loadings, q i . In all ca