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231225s2017 xx |||||o 00| ||eng c |
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|a 10.1021/acs.langmuir.7b01682
|2 doi
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|a pubmed24n0910.xml
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|a eng
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|a Ongari, Daniele
|e verfasserin
|4 aut
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|a Accurate Characterization of the Pore Volume in Microporous Crystalline Materials
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|c 2017
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|a Text
|b txt
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|a ƒaComputermedien
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|a Date Completed 06.08.2018
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|a Date Revised 13.11.2018
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Pore volume is one of the main properties for the characterization of microporous crystals. It is experimentally measurable, and it can also be obtained from the refined unit cell by a number of computational techniques. In this work, we assess the accuracy and the discrepancies between the different computational methods which are commonly used for this purpose, i.e, geometric, helium, and probe center pore volumes, by studying a database of more than 5000 frameworks. We developed a new technique to fully characterize the internal void of a microporous material and to compute the probe-accessible and -occupiable pore volume. We show that, unlike the other definitions of pore volume, the occupiable pore volume can be directly related to the experimentally measured pore volumes from nitrogen isotherms
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|a Journal Article
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|a Research Support, U.S. Gov't, Non-P.H.S.
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|a Research Support, Non-U.S. Gov't
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|a Boyd, Peter G
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Barthel, Senja
|e verfasserin
|4 aut
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| 700 |
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|a Witman, Matthew
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Haranczyk, Maciej
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Smit, Berend
|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 33(2017), 51 vom: 26. Dez., Seite 14529-14538
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|g volume:33
|g year:2017
|g number:51
|g day:26
|g month:12
|g pages:14529-14538
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|u http://dx.doi.org/10.1021/acs.langmuir.7b01682
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