Modeling Gas Flow Dynamics in Metal–Organic Frameworks

Jiang, Jiaolong; Plonka, Anna M.; Frenkel, Anatoly I.; Gersappe, Dilip

doi:10.1021/acs.jpclett.8b00011

Title: Modeling Gas Flow Dynamics in Metal–Organic Frameworks

Journal Article · Thu Feb 15 00:00:00 EST 2018 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.8b00011· OSTI ID:1437472

Jiang, Jiaolong ^[1];

^[1];

^[2]; Gersappe, Dilip ^[1]

Stony Brook Univ., NY (United States)
Stony Brook Univ., NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)

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.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC); US Army Research Laboratory (ARL)

Grant/Contract Number:: AC02-06CH11357; W911NF-15-2-0107

OSTI ID:: 1437472

Journal Information:: Journal of Physical Chemistry Letters, Vol. 9, Issue 5; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: ENGLISH

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Cited by: 2 works

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
adsorption
lattices
metal organic frameworks
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permeability

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