Computer simulation study of methane in silicalite

✍ Scribed by Konstantin S. Smirnov

• Book ID: 103032506
• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 670 KB
• Volume: 229
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)01030-7

✦ Synopsis

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 characteristics of the adsorbate are compared to experimental and previous theoretical data.