Molecular dynamics simulations on gate opening in ZIF-8: Identification of factors for ethane and propane separation

Handle URI:
http://hdl.handle.net/10754/562865
Title:
Molecular dynamics simulations on gate opening in ZIF-8: Identification of factors for ethane and propane separation
Authors:
Zheng, Bin; Pan, Yichang; Lai, Zhiping ( 0000-0001-9555-6009 ) ; Huang, Kuo-Wei ( 0000-0003-1900-2658 )
Abstract:
Gate opening of zeolitic imidazolate frameworks (ZIFs) is an important microscopic phenomenon in explaining the adsorption, diffusion, and separation processes for large guest molecules. We present a force field, with input from density functional theory (DFT) calculations, for the molecular dynamics simulation on the gate opening in ZIF-8. The computed self-diffusivities for sorbed C1 to C3 hydrocarbons were in good agreement with the experimental values. The observed sharp diffusion separation from C2H6 to C3H8 was elucidated by investigating the conformations of the guest molecules integrated with the flexibility of the host framework. © 2013 American Chemical Society.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC); Advanced Membranes and Porous Materials Research Center; Chemical and Biological Engineering Program; Chemical Science Program; HCL
Publisher:
American Chemical Society (ACS)
Journal:
Langmuir
Issue Date:
16-Jul-2013
DOI:
10.1021/la401015m
Type:
Article
ISSN:
07437463
Sponsors:
We are grateful for the generous financial support from the King Abdullah University of Science and Technology. We thank Dr. Marco Sant for useful discussions. Y. Pan acknowledges SABIC for a postdoctoral fellowship (35000000012-04).
Appears in Collections:
Articles; Advanced Membranes and Porous Materials Research Center; Physical Sciences and Engineering (PSE) Division; Chemical Science Program; Chemical and Biological Engineering Program; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorZheng, Binen
dc.contributor.authorPan, Yichangen
dc.contributor.authorLai, Zhipingen
dc.contributor.authorHuang, Kuo-Weien
dc.date.accessioned2015-08-03T11:13:19Zen
dc.date.available2015-08-03T11:13:19Zen
dc.date.issued2013-07-16en
dc.identifier.issn07437463en
dc.identifier.doi10.1021/la401015men
dc.identifier.urihttp://hdl.handle.net/10754/562865en
dc.description.abstractGate opening of zeolitic imidazolate frameworks (ZIFs) is an important microscopic phenomenon in explaining the adsorption, diffusion, and separation processes for large guest molecules. We present a force field, with input from density functional theory (DFT) calculations, for the molecular dynamics simulation on the gate opening in ZIF-8. The computed self-diffusivities for sorbed C1 to C3 hydrocarbons were in good agreement with the experimental values. The observed sharp diffusion separation from C2H6 to C3H8 was elucidated by investigating the conformations of the guest molecules integrated with the flexibility of the host framework. © 2013 American Chemical Society.en
dc.description.sponsorshipWe are grateful for the generous financial support from the King Abdullah University of Science and Technology. We thank Dr. Marco Sant for useful discussions. Y. Pan acknowledges SABIC for a postdoctoral fellowship (35000000012-04).en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleMolecular dynamics simulations on gate opening in ZIF-8: Identification of factors for ethane and propane separationen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentAdvanced Membranes and Porous Materials Research Centeren
dc.contributor.departmentChemical and Biological Engineering Programen
dc.contributor.departmentChemical Science Programen
dc.contributor.departmentHCLen
dc.identifier.journalLangmuiren
kaust.authorZheng, Binen
kaust.authorPan, Yichangen
kaust.authorLai, Zhipingen
kaust.authorHuang, Kuo-Weien
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.