Article ID Journal Published Year Pages File Type
5387706 Chemical Physics Letters 2008 6 Pages PDF
Abstract
The dynamics of the guest molecules CO2 and CH4 in p-tert-butylcalix[4]arene (TBC4) motion were studied from 100 K to 400 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
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
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