Examining the accuracy of ideal adsorbed solution theory without curve-fitting using transition matrix Monte Carlo simulations
Ideal adsorbed solution theory (IAST) is a well-known approach to predicting multicomponent adsorption isotherms in microporous materials from experimental or simulation data for single-component adsorption. A limitation in practical applications of IAST is that useful calculations often require ext...
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 23(2007), 11 vom: 22. Mai, Seite 6431-7 |
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| Format: | Aufsatz |
| Sprache: | English |
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2007
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Ideal adsorbed solution theory (IAST) is a well-known approach to predicting multicomponent adsorption isotherms in microporous materials from experimental or simulation data for single-component adsorption. A limitation in practical applications of IAST is that useful calculations often require extrapolation of fitted single-component isotherms beyond the range for which data are available. We introduce a molecular simulation approach in which the intrinsic accuracy of IAST can be examined in a context that avoids any need to perform curve fitting with single-component data. Our approach is based on using transition matrix Monte Carlo to define single-component adsorption isotherms for arbitrary bulk-phase pressures from a single simulation. We apply our approach to several light gas mixtures in silica zeolites and a carbon nanotube to examine the intrinsic accuracy of IAST for these model systems |
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| Beschreibung: | Date Completed 11.07.2007 Date Revised 15.05.2007 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1520-5827 |