Molecular dynamics simulation of ethene adsorption, polarization and diffusion in three kinds of zeolites
β Scribed by Jianfen Fan; Heming Xiao; B. van de Graaf; S. L. Njo
- Publisher
- Springer
- Year
- 1999
- Tongue
- English
- Weight
- 469 KB
- Volume
- 44
- Category
- Article
- ISSN
- 1001-6538
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π SIMILAR VOLUMES
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
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