Molecular Dynamics Simulations on Gate Opening in ZIF-8: Identification of Factors for Ethane and Propane Separation

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 dynamic...

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Bibliographic Details
Published inLangmuir Vol. 29; no. 28; pp. 8865 - 8872
Main Authors Zheng, Bin, Pan, Yichang, Lai, Zhiping, Huang, Kuo-Wei
Format Journal Article
LanguageEnglish
Published Washington, DC American Chemical Society 16.07.2013
Subjects
adsorption
Chemistry
ethane
Exact sciences and technology
General and physical chemistry
methodology
molecular dynamics
propane
Surface physical chemistry
Metal organic framework
Separation
Hydrocarbon
Force
Molecular dynamics
Flexibility
Diffusivity
Ethane
Adsorption
Simulation
Density functional method
Separation process
Diffusion
Propane
Conformation
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Summary: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.
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ISSN:0743-7463
1520-5827
1520-5827
DOI:10.1021/la401015m