Modeling Gas Flow Dynamics in Metal–Organic Frameworks
Abstract
Modeling fluid flow dynamics in metal organic frameworks (MOFs) is a required step toward understanding mechanisms of their activity as novel catalysts, sensors, and filtration materials. We adapted a lattice Boltzmann model, previously used for studying flow dynamics in meso- and microporous media, to the nanoscale dimensions of the MOF pores. Using this model, rapid screening of permeability of a large number of MOF structures, in different crystallographic directions, is possible. Here, the method was illustrated here on the example of an anisotropic MOF, for which we calculated permeability values in different flow directions. This method can be generalized to a large class of MOFs and used to design MOFs with the desired gas flow permeabilities.
- Authors:
-
- Stony Brook Univ., NY (United States)
- Stony Brook Univ., NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC); US Army Research Laboratory (ARL)
- OSTI Identifier:
- 1437472
- Grant/Contract Number:
- AC02-06CH11357; W911NF-15-2-0107
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry Letters
- Additional Journal Information:
- Journal Volume: 9; Journal Issue: 5; Journal ID: ISSN 1948-7185
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- ENGLISH
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; adsorption; lattices; metal organic frameworks; chemical structure; permeability
Citation Formats
Jiang, Jiaolong, Plonka, Anna M., Frenkel, Anatoly I., and Gersappe, Dilip. Modeling Gas Flow Dynamics in Metal–Organic Frameworks. United States: N. p., 2018.
Web. doi:10.1021/acs.jpclett.8b00011.
Jiang, Jiaolong, Plonka, Anna M., Frenkel, Anatoly I., & Gersappe, Dilip. Modeling Gas Flow Dynamics in Metal–Organic Frameworks. United States. https://doi.org/10.1021/acs.jpclett.8b00011
Jiang, Jiaolong, Plonka, Anna M., Frenkel, Anatoly I., and Gersappe, Dilip. 2018.
"Modeling Gas Flow Dynamics in Metal–Organic Frameworks". United States. https://doi.org/10.1021/acs.jpclett.8b00011. https://www.osti.gov/servlets/purl/1437472.
@article{osti_1437472,
title = {Modeling Gas Flow Dynamics in Metal–Organic Frameworks},
author = {Jiang, Jiaolong and Plonka, Anna M. and Frenkel, Anatoly I. and Gersappe, Dilip},
abstractNote = {Modeling fluid flow dynamics in metal organic frameworks (MOFs) is a required step toward understanding mechanisms of their activity as novel catalysts, sensors, and filtration materials. We adapted a lattice Boltzmann model, previously used for studying flow dynamics in meso- and microporous media, to the nanoscale dimensions of the MOF pores. Using this model, rapid screening of permeability of a large number of MOF structures, in different crystallographic directions, is possible. Here, the method was illustrated here on the example of an anisotropic MOF, for which we calculated permeability values in different flow directions. This method can be generalized to a large class of MOFs and used to design MOFs with the desired gas flow permeabilities.},
doi = {10.1021/acs.jpclett.8b00011},
url = {https://www.osti.gov/biblio/1437472},
journal = {Journal of Physical Chemistry Letters},
issn = {1948-7185},
number = 5,
volume = 9,
place = {United States},
year = {Thu Feb 15 00:00:00 EST 2018},
month = {Thu Feb 15 00:00:00 EST 2018}
}
Web of Science
Works referenced in this record:
Metal–organic frameworks: a new class of porous materials
journal, August 2004
- Rowsell, Jesse L. C.; Yaghi, Omar M.
- Microporous and Mesoporous Materials, Vol. 73, Issue 1-2, p. 3-14
Synthesis of Metal-Organic Frameworks (MOFs): Routes to Various MOF Topologies, Morphologies, and Composites
journal, September 2011
- Stock, Norbert; Biswas, Shyam
- Chemical Reviews, Vol. 112, Issue 2
Catalytic degradation of chemical warfare agents and their simulants by metal-organic frameworks
journal, September 2017
- Liu, Yangyang; Howarth, Ashlee J.; Vermeulen, Nicholaas A.
- Coordination Chemistry Reviews, Vol. 346
Homochiral Metal–Organic Frameworks for Asymmetric Heterogeneous Catalysis
journal, September 2011
- Yoon, Minyoung; Srirambalaji, Renganathan; Kim, Kimoon
- Chemical Reviews, Vol. 112, Issue 2, p. 1196-1231
Metal–Organic Framework Materials as Chemical Sensors
journal, September 2011
- Kreno, Lauren E.; Leong, Kirsty; Farha, Omar K.
- Chemical Reviews, Vol. 112, Issue 2, p. 1105-1125
An updated roadmap for the integration of metal–organic frameworks with electronic devices and chemical sensors
journal, January 2017
- Stassen, Ivo; Burtch, Nicholas; Talin, Alec
- Chemical Society Reviews, Vol. 46, Issue 11
Water-resistant porous coordination polymers for gas separation
journal, February 2017
- Duan, Jingui; Jin, Wanqin; Kitagawa, Susumu
- Coordination Chemistry Reviews, Vol. 332
Metal-organic framework nanosheets as building blocks for molecular sieving membranes
journal, December 2014
- Peng, Y.; Li, Y.; Ban, Y.
- Science, Vol. 346, Issue 6215
Transformation of metal-organic frameworks for molecular sieving membranes
journal, April 2016
- Li, Wanbin; Zhang, Yufan; Zhang, Congyang
- Nature Communications, Vol. 7, Issue 1
The Chemistry and Applications of Metal-Organic Frameworks
journal, August 2013
- Furukawa, H.; Cordova, K. E.; O'Keeffe, M.
- Science, Vol. 341, Issue 6149, p. 1230444-1230444
Metal–Organic Frameworks for Separations
journal, September 2011
- Li, Jian-Rong; Sculley, Julian; Zhou, Hong-Cai
- Chemical Reviews, Vol. 112, Issue 2, p. 869-932
Review on the current practices and efforts towards pilot-scale production of metal-organic frameworks (MOFs)
journal, December 2017
- Ren, Jianwei; Dyosiba, Xoliswa; Musyoka, Nicholas M.
- Coordination Chemistry Reviews, Vol. 352
Textile/Metal-Organic-Framework Composites as Self-Detoxifying Filters for Chemical-Warfare Agents
journal, May 2015
- López-Maya, Elena; Montoro, Carmen; Rodríguez-Albelo, L. Marleny
- Angewandte Chemie International Edition, Vol. 54, Issue 23
Destruction of chemical warfare agents using metal–organic frameworks
journal, March 2015
- Mondloch, Joseph E.; Katz, Michael J.; Isley III, William C.
- Nature Materials, Vol. 14, Issue 5
Instantaneous Hydrolysis of Nerve-Agent Simulants with a Six-Connected Zirconium-Based Metal-Organic Framework
journal, May 2015
- Moon, Su-Young; Liu, Yangyang; Hupp, Joseph T.
- Angewandte Chemie International Edition, Vol. 54, Issue 23
Atomically Detailed Modeling of Metal Organic Frameworks for Adsorption, Diffusion, and Separation of Noble Gas Mixtures
journal, May 2012
- Gurdal, Yeliz; Keskin, Seda
- Industrial & Engineering Chemistry Research, Vol. 51, Issue 21
Molecular Dynamics Simulations of Gas Diffusion in Metal−Organic Frameworks: Argon in CuBTC
journal, January 2004
- Skoulidas, Anastasios I.
- Journal of the American Chemical Society, Vol. 126, Issue 5
Relating structure and composition with accessibility of a single catalyst particle using correlative 3-dimensional micro-spectroscopy
journal, August 2016
- Liu, Yijin; Meirer, Florian; Krest, Courtney M.
- Nature Communications, Vol. 7, Issue 1
Vapor-Phase Metalation by Atomic Layer Deposition in a Metal–Organic Framework
journal, May 2013
- Mondloch, Joseph E.; Bury, Wojciech; Fairen-Jimenez, David
- Journal of the American Chemical Society, Vol. 135, Issue 28, p. 10294-10297
Perfluoroalkane Functionalization of NU-1000 via Solvent-Assisted Ligand Incorporation: Synthesis and CO2 Adsorption Studies
journal, October 2013
- Deria, Pravas; Mondloch, Joseph E.; Tylianakis, Emmanuel
- Journal of the American Chemical Society, Vol. 135, Issue 45, p. 16801-16804
Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields
journal, November 2017
- Vandenbrande, Steven; Verstraelen, Toon; Gutiérrez-Sevillano, Juan José
- The Journal of Physical Chemistry C, Vol. 121, Issue 45
Whole powder pattern decomposition methods and applications: A retrospection
journal, December 2005
- Le Bail, Armel
- Powder Diffraction, Vol. 20, Issue 4
Lattice-Boltzmann simulations of flow through Fontainebleau sandstone
journal, August 1995
- Ferr�ol, Bruno; Rothman, Daniel H.
- Transport in Porous Media, Vol. 20, Issue 1-2
Simulation of multicomponent fluids in complex three-dimensional geometries by the lattice Boltzmann method
journal, January 1996
- Martys, Nicos S.; Chen, Hudong
- Physical Review E, Vol. 53, Issue 1
Study of Gas Flow Characteristics in Tight Porous Media with a Microscale Lattice Boltzmann Model
journal, September 2016
- Zhao, Jianlin; Yao, Jun; Zhang, Min
- Scientific Reports, Vol. 6, Issue 1
A Model for Collision Processes in Gases. I. Small Amplitude Processes in Charged and Neutral One-Component Systems
journal, May 1954
- Bhatnagar, P. L.; Gross, E. P.; Krook, M.
- Physical Review, Vol. 94, Issue 3
van der Waals Volumes and Radii
journal, March 1964
- Bondi, A.
- The Journal of Physical Chemistry, Vol. 68, Issue 3, p. 441-451
Flow in porous media I: A theoretical derivation of Darcy's law
journal, January 1986
- Whitaker, Stephen
- Transport in Porous Media, Vol. 1, Issue 1
Establishing Porosity Gradients within Metal–Organic Frameworks Using Partial Postsynthetic Ligand Exchange
journal, September 2016
- Liu, Chong; Zeng, Chenjie; Luo, Tian-Yi
- Journal of the American Chemical Society, Vol. 138, Issue 37
Alkane–OH Hydrogen Bond Formation and Diffusion Energetics of n -Butane within UiO-66
journal, April 2017
- Sharp, Conor H.; Abelard, Joshua; Plonka, Anna M.
- The Journal of Physical Chemistry C, Vol. 121, Issue 16