skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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:
 [1]; ORCiD logo [1]; ORCiD logo [2];  [1]
  1. Stony Brook Univ., NY (United States)
  2. 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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Metal–organic frameworks: a new class of porous materials
journal, August 2004


Synthesis of Metal-Organic Frameworks (MOFs): Routes to Various MOF Topologies, Morphologies, and Composites
journal, September 2011


Catalytic degradation of chemical warfare agents and their simulants by metal-organic frameworks
journal, September 2017


Homochiral Metal–Organic Frameworks for Asymmetric Heterogeneous Catalysis
journal, September 2011


Metal–Organic Framework Materials as Chemical Sensors
journal, September 2011


An updated roadmap for the integration of metal–organic frameworks with electronic devices and chemical sensors
journal, January 2017


Water-resistant porous coordination polymers for gas separation
journal, February 2017


Metal-organic framework nanosheets as building blocks for molecular sieving membranes
journal, December 2014


Transformation of metal-organic frameworks for molecular sieving membranes
journal, April 2016


The Chemistry and Applications of Metal-Organic Frameworks
journal, August 2013


Metal–Organic Frameworks for Separations
journal, September 2011


Review on the current practices and efforts towards pilot-scale production of metal-organic frameworks (MOFs)
journal, December 2017


Textile/Metal-Organic-Framework Composites as Self-Detoxifying Filters for Chemical-Warfare Agents
journal, May 2015


Destruction of chemical warfare agents using metal–organic frameworks
journal, March 2015


Instantaneous Hydrolysis of Nerve-Agent Simulants with a Six-Connected Zirconium-Based Metal-Organic Framework
journal, May 2015


Atomically Detailed Modeling of Metal Organic Frameworks for Adsorption, Diffusion, and Separation of Noble Gas Mixtures
journal, May 2012


Molecular Dynamics Simulations of Gas Diffusion in Metal−Organic Frameworks:  Argon in CuBTC
journal, January 2004


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
  • https://doi.org/10.1021/ja4050828

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
  • https://doi.org/10.1021/ja408959g

Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields
journal, November 2017


Whole powder pattern decomposition methods and applications: A retrospection
journal, December 2005


Lattice-Boltzmann simulations of flow through Fontainebleau sandstone
journal, August 1995


Study of Gas Flow Characteristics in Tight Porous Media with a Microscale Lattice Boltzmann Model
journal, September 2016


van der Waals Volumes and Radii
journal, March 1964


Flow in porous media I: A theoretical derivation of Darcy's law
journal, January 1986


Establishing Porosity Gradients within Metal–Organic Frameworks Using Partial Postsynthetic Ligand Exchange
journal, September 2016


Alkane–OH Hydrogen Bond Formation and Diffusion Energetics of n -Butane within UiO-66
journal, April 2017