Theoretical model estimation of guest diffusion in Metal-Organic Frameworks (MOFs)

Handle URI:
http://hdl.handle.net/10754/567037
Title:
Theoretical model estimation of guest diffusion in Metal-Organic Frameworks (MOFs)
Authors:
Zheng, Bin; Huang, Kuo-Wei ( 0000-0003-1900-2658 ) ; Du, Huiling
Abstract:
Characterizing molecule diffusion in nanoporous matrices is critical to understanding the novel chemical and physical properties of metal-organic frameworks (MOFs). In this paper, we developed a theoretical model to fastly and accurately compute the diffusion rate of guest molecules in a zeolitic imidazolate framework-8 (ZIF-8). The ideal gas or equilibrium solution diffusion model was modified to contain the effect of periodical media via introducing the possibility of guests passing through the framework gate. The only input in our model is the energy barrier of guests passing through the MOF’s gate. Molecular dynamics (MD) methods were employed to gather the guest density profile, which then was used to deduce the energy barrier values. This produced reliable results that require a simulation time of 5 picoseconds, which is much shorter when using pure MD methods (in the billisecond scale) . Also, we used density functional theory (DFT) methods to obtain the energy profile of guests passing through gates, as this does not require specification of a force field for the MOF degrees of freedom. In the DFT calculation, we only considered one gate of MOFs each time; as this greatly reduced the computational cost. Based on the obtained energy barrier values we computed the diffusion rate of alkane and alcohol in ZIF-8 using our model, which was in good agreement with experimental test results and the calculation values from standard MD model. Our model shows the advantage of obtaining accurate diffusion rates for guests in MOFs for a lower computational cost and shorter calculation time. Thus, our analytic model calculation is especially attractive for high-throughput computational screening of the dynamic performance of guests in a framework.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)
Citation:
Theoretical model estimation of guest diffusion in Metal-Organic Frameworks (MOFs) 2015 RSC Adv.
Publisher:
Royal Society of Chemistry (RSC)
Journal:
RSC Adv.
Issue Date:
11-Aug-2015
DOI:
10.1039/C5RA11325C
Type:
Article
ISSN:
2046-2069
Additional Links:
http://pubs.rsc.org/en/Content/ArticleLanding/2015/RA/C5RA11325C
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorZheng, Binen
dc.contributor.authorHuang, Kuo-Weien
dc.contributor.authorDu, Huilingen
dc.date.accessioned2015-08-16T13:02:45Zen
dc.date.available2015-08-16T13:02:45Zen
dc.date.issued2015-08-11en
dc.identifier.citationTheoretical model estimation of guest diffusion in Metal-Organic Frameworks (MOFs) 2015 RSC Adv.en
dc.identifier.issn2046-2069en
dc.identifier.doi10.1039/C5RA11325Cen
dc.identifier.urihttp://hdl.handle.net/10754/567037en
dc.description.abstractCharacterizing molecule diffusion in nanoporous matrices is critical to understanding the novel chemical and physical properties of metal-organic frameworks (MOFs). In this paper, we developed a theoretical model to fastly and accurately compute the diffusion rate of guest molecules in a zeolitic imidazolate framework-8 (ZIF-8). The ideal gas or equilibrium solution diffusion model was modified to contain the effect of periodical media via introducing the possibility of guests passing through the framework gate. The only input in our model is the energy barrier of guests passing through the MOF’s gate. Molecular dynamics (MD) methods were employed to gather the guest density profile, which then was used to deduce the energy barrier values. This produced reliable results that require a simulation time of 5 picoseconds, which is much shorter when using pure MD methods (in the billisecond scale) . Also, we used density functional theory (DFT) methods to obtain the energy profile of guests passing through gates, as this does not require specification of a force field for the MOF degrees of freedom. In the DFT calculation, we only considered one gate of MOFs each time; as this greatly reduced the computational cost. Based on the obtained energy barrier values we computed the diffusion rate of alkane and alcohol in ZIF-8 using our model, which was in good agreement with experimental test results and the calculation values from standard MD model. Our model shows the advantage of obtaining accurate diffusion rates for guests in MOFs for a lower computational cost and shorter calculation time. Thus, our analytic model calculation is especially attractive for high-throughput computational screening of the dynamic performance of guests in a framework.en
dc.language.isoenen
dc.publisherRoyal Society of Chemistry (RSC)en
dc.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2015/RA/C5RA11325Cen
dc.rightsArchived with thanks to RSC Adv.en
dc.titleTheoretical model estimation of guest diffusion in Metal-Organic Frameworks (MOFs)en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.identifier.journalRSC Adv.en
dc.eprint.versionPost-printen
dc.contributor.institutionSchool of Materials Science and Engineering, Xi’an University of Science and Technology, Xi’an 710054, PR Chinaen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorHuang, Kuo-Weien
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