Large-Scale Screening of Zeolite Structures for CO Membrane Separations.
We have conducted large-scale screening of zeolite materials for CO/CH and CO/N membrane separation applications using the free energy landscape of the guest molecules inside these porous materials. We show how advanced molecular simulations can be integrated with the design of a simple separation p...
| Publicado en: | Journal of the American Chemical Society Vol. 135; no. 20; pp. 7545 - 7553 |
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| Autores principales: | , , , |
| Formato: | Artículo |
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American Chemical Society
5/22/2013
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=87965039&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 87965039 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 5/22/2013 vid: 135 iid: 20 pid: 997 pub: American Chemical Society artinfo: ui: 87965039 10.1021/ja400267g ppf: 7545 ppct: 8 formats: tig: atl: Large-Scale Screening of Zeolite Structures for CO Membrane Separations. aug: au: Jihan Kim Abouelnasr, Mahmoud Li-Chiang Lin Smit, Berend affil: Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, United States Department of Chemistry, University of California, Berkeley, California 94720, United States su: Zeolites Carbon dioxide Membrane separation Free energy (Thermodynamics) Porous materials Algorithms Adsorption (Chemistry) Diffusion sug: subj: Zeolites Carbon dioxide Membrane separation Free energy (Thermodynamics) Porous materials Algorithms Adsorption (Chemistry) Diffusion ab: We have conducted large-scale screening of zeolite materials for CO/CH and CO/N membrane separation applications using the free energy landscape of the guest molecules inside these porous materials. We show how advanced molecular simulations can be integrated with the design of a simple separation process to arrive at a metric to rank performance of over 87 000 different zeolite structures, including the known IZA zeolite structures. Our novel, efficient algorithm using graphics processing units can accurately characterize both the adsorption and diffusion properties of a given structure in just a few seconds and accordingly find a set of optimal structures for different desired purity of separated gases from a large database of porous materials in reasonable wall time. Our analysis reveals that the optimal structures for separations usually consist of channels with adsorption sites spread relatively uniformly across the entire channel such that they feature well-balanced CO adsorption and diffusion properties. Our screening also shows that the top structures in the predicted zeolite database outperform the best known zeolite by a factor of 4-7. Finally, we have identified a completely different optimal set of zeolite structures that are suitable for an inverse process, in which the CO is retained while CH or N is passed through a membrane. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2013 holdings: @attributes: islocal: N |
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