Adsorption of liquid-phase alkane mixtures in silicalite : simulations and experiment
A combination of experimental and computational studies of adsorption from liquid-phase mixtures of linear alkanes in the zeolite silicalite is presented here. Configurational biased grand canonical Monte Carlo simulations combined with identity-swap moves are used to equilibrate the simulations in...
| Publié dans: | Langmuir : the ACS journal of surfaces and colloids. - 1991. - 20(2004), 1 vom: 06. Jan., Seite 150-6 |
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| Auteur principal: | |
| Autres auteurs: | , , , |
| Format: | Article |
| Langue: | English |
| Publié: |
2004
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| Accès à la collection: | Langmuir : the ACS journal of surfaces and colloids |
| Sujets: | Journal Article Research Support, Non-U.S. Gov't Alkanes Silicates Zeolites 1318-02-1 |
| Résumé: | A combination of experimental and computational studies of adsorption from liquid-phase mixtures of linear alkanes in the zeolite silicalite is presented here. Configurational biased grand canonical Monte Carlo simulations combined with identity-swap moves are used to equilibrate the simulations in reasonable times. Interesting trends observed in experiments have been captured quantitatively by simulations. A siting analysis of the simulation data reveals that, during adsorption from a liquid mixture, shorter alkanes prefer the zigzag channels and longer alkanes concentrate in the straight channels of silicalite |
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| Description: | Date Completed 06.01.2006 Date Revised 26.10.2019 published: Print Citation Status MEDLINE |
| ISSN: | 0743-7463 |