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Molecular simulation of methane and butane in silicalite

✍ Scribed by Goodbody, Susan J.; Watanabe, Kyoko; MacGowan, David; Walton, Jeremy P. R. B.; Quirke, Nicholas


Book ID
125845534
Publisher
Royal Society of Chemistry
Year
1991
Tongue
English
Weight
1018 KB
Volume
87
Category
Article
ISSN
0956-5000

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Computer simulation study of methane in
✍ Konstantin S. Smirnov πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 670 KB

Characteristics of methane in silicalite were studied by a molecular dynamics technique. The model used takes all degrees of freedom of adsorbate molecules into account, while the zeolite framework was either rigid or flexible, The calculated heat of adsorption, diffusion coeffkient, and spectral ch