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| 041 |
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|a eng
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| 100 |
1 |
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|a Chen, Haibin
|e verfasserin
|4 aut
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| 245 |
1 |
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|a Examining the accuracy of ideal adsorbed solution theory without curve-fitting using transition matrix Monte Carlo simulations
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| 264 |
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|c 2007
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| 336 |
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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| 338 |
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|a Band
|b nc
|2 rdacarrier
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| 500 |
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|a Date Completed 11.07.2007
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|a Date Revised 15.05.2007
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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| 520 |
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|a 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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| 650 |
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|a Journal Article
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|a Sholl, David S
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1992
|g 23(2007), 11 vom: 22. Mai, Seite 6431-7
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|x 1520-5827
|7 nnns
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| 773 |
1 |
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|g volume:23
|g year:2007
|g number:11
|g day:22
|g month:05
|g pages:6431-7
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