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

被引：78

作者：

Zheng, Bin ^{[1
,2
,3
]}

Pan, Yichang ^{[1
,3
]}

Lai, Zhiping ^{[1
,3
]}

Huang, Kuo-Wei ^{[1
,2
]}

机构：

[1] KAUST, Div Phys Sci & Engn, Thuwal 239556900, Saudi Arabia

[2] KAUST, KAUST Catalysis Ctr, Thuwal 239556900, Saudi Arabia

[3] KAUST, Adv Membranes & Porous Mat Ctr, Thuwal 239556900, Saudi Arabia

来源：

LANGMUIR | 2013年 / 29卷 / 28期

关键词：

ZEOLITIC IMIDAZOLATE FRAMEWORKS; METAL-ORGANIC FRAMEWORKS; CARBON-DIOXIDE; PHASE-EQUILIBRIA; CO2/CH4; MIXTURES; FORCE-FIELD; DIFFUSION; FLEXIBILITY; ADSORPTION; PRESSURE;

D O I：

10.1021/la401015m

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：8865 / 8872

页数：8

共 42 条

[1] Understanding Gas-Induced Structural Deformation of ZIF-8 [J].

Ania, Conchi O. ;

Garcia-Perez, E. ;

Haro, M. ;

Gutierrez-Sevillano, J. J. ;

Valdes-Solis, T. ;

Parra, J. B. ;

Calero, S. .

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2012, 3 (09) :1159-1164

[2] Zeolitic imidazolate frameworks for separation of binary mixtures of CO2, CH4, N2 and H2: A computer simulation investigation [J].

Battisti, Anna ;

Taioli, Simone ;

Garberoglio, Giovanni .

MICROPOROUS AND MESOPOROUS MATERIALS, 2011, 143 (01) :46-53

[3] Oriented Zeolitic Imidazolate Framework-8 Membrane with Sharp H2/C3H8 Molecular Sieve Separation [J].

Bux, Helge ;

Feldhoff, Armin ;

Cravillon, Janosch ;

Wiebcke, Michael ;

Li, Yan-Shuo ;

Caro, Juergen .

CHEMISTRY OF MATERIALS, 2011, 23 (08) :2262-2269

[4] Ethene/ethane separation by the MOF membrane ZIF-8: Molecular correlation of permeation, adsorption, diffusion [J].

Bux, Helge ;

Chmelik, Christian ;

Krishna, Rajamani ;

Caro, Juergen .

JOURNAL OF MEMBRANE SCIENCE, 2011, 369 (1-2) :284-289

[5] Novel MOF-Membrane for Molecular Sieving Predicted by IR-Diffusion Studies and Molecular Modeling [J].

Bux, Helge ;

Chmelik, Christian ;

van Baten, Jasper M. ;

Krishna, Rajamani ;

Caro, Juergen .

ADVANCED MATERIALS, 2010, 22 (42) :4741-+

[6] Trapping Guests within a Nanoporous Metal-Organic Framework through Pressure-Induced Amorphization [J].

Chapman, Karena W. ;

Sava, Dorina F. ;

Halder, Gregory J. ;

Chupas, Peter J. ;

Nenoff, Tina M. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2011, 133 (46) :18583-18585

[7] Hindering effects in diffusion of CO2/CH4 mixtures in ZIF-8 crystals [J].

Chmelik, Christian ;

van Baten, Jasper ;

Krishna, Rajamani .

JOURNAL OF MEMBRANE SCIENCE, 2012, 397 :87-91

[8] Ethene/ethane mixture diffusion in the MOF sieve ZIF-8 studied by MAS PFG NMR diffusometry [J].

Chmelik, Christian ;

Freude, Dieter ;

Bux, Helge ;

Haase, Juergen .

MICROPOROUS AND MESOPOROUS MATERIALS, 2012, 147 (01) :135-141

[9] A comment on the flexibility of framework in molecular dynamics simulations of zeolites [J].

Demontis, Pierfranco ;

Suffritti, Giuseppe B. .

MICROPOROUS AND MESOPOROUS MATERIALS, 2009, 125 (1-2) :160-168

[10] Opening the Gate: Framework Flexibility in ZIF-8 Explored by Experiments and Simulations [J].

Fairen-Jimenez, D. ;

Moggach, S. A. ;

Wharmby, M. T. ;

Wright, P. A. ;

Parsons, S. ;

Dueren, T. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2011, 133 (23) :8900-8902

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