Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5387706 | Chemical Physics Letters | 2008 | 6 Pages |
Abstract
The dynamics of the guest molecules CO2 and CH4 in p-tert-butylcalix[4]arene (TBC4) motion were studied from 100Â K to 400Â K using molecular simulation techniques. The rattling motion of the guest molecules was characterized by velocity autocorrelation functions, with CO2 and CH4 showing very different temperature dependence.
Related Topics
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Physical and Theoretical Chemistry
Authors
John L. Daschbach, Praveen. K. Thallapally, B. Peter McGrail, Liem X. Dang,