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

Bin Zheng; Yichang Pan; Zhiping Lai; Kuo-Wei Huang

doi:10.1021/la401015m

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

Bin Zheng, Yichang Pan, Zhiping Lai, Kuo-Wei Huang

Research output: Contribution to journal › Article › peer-review

77 Scopus citations

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.

Original language	English (US)
Pages (from-to)	8865-8872
Number of pages	8
Journal	Langmuir
Volume	29
Issue number	28
DOIs	https://doi.org/10.1021/la401015m
State	Published - Jun 28 2013

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: 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).

ASJC Scopus subject areas

Spectroscopy
General Materials Science
Surfaces and Interfaces
Electrochemistry
Condensed Matter Physics

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10.1021/la401015m

Cite this

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

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. {\textcopyright} 2013 American Chemical Society.",

author = "Bin Zheng and Yichang Pan and Zhiping Lai and Kuo-Wei Huang",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: 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).",

year = "2013",

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doi = "10.1021/la401015m",

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T1 - Molecular dynamics simulations on gate opening in ZIF-8: Identification of factors for ethane and propane separation

AU - Zheng, Bin

AU - Pan, Yichang

AU - Lai, Zhiping

AU - Huang, Kuo-Wei

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: 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).

PY - 2013/6/28

Y1 - 2013/6/28

N2 - 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.

AB - 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.

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JF - Langmuir

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

Abstract

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