Reconciling the Relevant Site Model and dynamically corrected Transition State Theory
| Authors |
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| Publication date | 2010 |
| Journal | Chemical Physics Letters |
| Volume | Issue number | 495 | 1-3 |
| Pages (from-to) | 77-79 |
| Organisations |
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| Abstract | Recently, we introduced the Relevant Site Model (RSM) to describe the concentration dependency of the Maxwell-Stefan diffusion coefficient of guest molecules adsorbed in zeolites [J. Phys. Chem. C 113 (2009) 17840]. Here, we show that the RSM is directly related to dynamically corrected Transition State Theory (dcTST), providing a direct link between properties at the molecular scale and the macroscopic Maxwell-Stefan diffusivity. The formalism may be used to predict the Maxwell-Stefan diffusivity from dcTST simulations and the adsorption isotherm. |
| Document type | Article |
| Language | English |
| Published at |
https://doi.org/10.1016/j.cplett.2010.06.047
(Final published version)
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