Thermodynamic Route to Efficient Prediction of Gas Diffusivity in Nanoporous Materials
We report an efficient computational procedure for rapid and accurate prediction of the self-diffusivity of gas molecules in nanoporous materials by implementing the transition state theory for intercage hopping at infinite dilution with the string method in conjunction with the excess-entropy scali...
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 33(2017), 42 vom: 24. Okt., Seite 11797-11803 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2017
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids |
| Schlagworte: | Journal Article Research Support, U.S. Gov't, Non-P.H.S. |
| Online verfügbar |
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