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Title: Diffusion of methane and other alkanes in metal-organic frameworks for natural gas storage

Abstract

Diffusion of methane, ethane, propane and n-butane was studied within the micropores of several metal organic frameworks (MOFs) of varying topologies, including the MOFs PCN-14, NU-125, NU-1100 and DUT-49. Diffusion coefficients of the pure components, as well as methane/ethane, methane/ propane and methane/butane binary mixtures, were calculated using molecular dynamics simulations to understand the effect of the longer alkanes on uptake of natural gas in MOB. The calculated self diffusion coefficients of all four components are on the order of 10(-8) m(2)/s. The diffusion coefficients of the pure components decrease as a function of chain length in all of the MOFs studied and show different behaviour as a function of loading in different MOB. The self-diffusivities follow the trend DPCN-14 < DNU-125 approximate to DNU-1100 < DDUT-49, which is exactly the reverse order of the densities of the MOFs: PCN-14 > NU-125 approximate to NU-1100 > DUT-49. By comparing the diffusion of pure methane and methane mixtures vvith the higher alkancs, it is observed that the diffusivity of methane is unaffected by the presence of the higher alkanes in the MOFs considered, indicating that the diffusion path of methane is not blocked by the higher alkanes present in natural gas.more » (C) 2014 Elsevier Ltd. All rights reserved.« less

Authors:
; ;
Publication Date:
Sponsoring Org.:
USDOE Advanced Research Projects Agency - Energy (ARPA-E)
OSTI Identifier:
1211022
DOE Contract Number:  
DE-AR0000248
Resource Type:
Journal Article
Journal Name:
Chemical Engineering Science
Additional Journal Information:
Journal Volume: 124; Journal ID: ISSN 0009-2509
Country of Publication:
United States
Language:
English

Citation Formats

Borah, B, Zhang, HD, and Snurr, RQ. Diffusion of methane and other alkanes in metal-organic frameworks for natural gas storage. United States: N. p., 2015. Web. doi:10.1016/j.ces.2014.09.031.
Borah, B, Zhang, HD, & Snurr, RQ. Diffusion of methane and other alkanes in metal-organic frameworks for natural gas storage. United States. https://doi.org/10.1016/j.ces.2014.09.031
Borah, B, Zhang, HD, and Snurr, RQ. 2015. "Diffusion of methane and other alkanes in metal-organic frameworks for natural gas storage". United States. https://doi.org/10.1016/j.ces.2014.09.031.
@article{osti_1211022,
title = {Diffusion of methane and other alkanes in metal-organic frameworks for natural gas storage},
author = {Borah, B and Zhang, HD and Snurr, RQ},
abstractNote = {Diffusion of methane, ethane, propane and n-butane was studied within the micropores of several metal organic frameworks (MOFs) of varying topologies, including the MOFs PCN-14, NU-125, NU-1100 and DUT-49. Diffusion coefficients of the pure components, as well as methane/ethane, methane/ propane and methane/butane binary mixtures, were calculated using molecular dynamics simulations to understand the effect of the longer alkanes on uptake of natural gas in MOB. The calculated self diffusion coefficients of all four components are on the order of 10(-8) m(2)/s. The diffusion coefficients of the pure components decrease as a function of chain length in all of the MOFs studied and show different behaviour as a function of loading in different MOB. The self-diffusivities follow the trend DPCN-14 < DNU-125 approximate to DNU-1100 < DDUT-49, which is exactly the reverse order of the densities of the MOFs: PCN-14 > NU-125 approximate to NU-1100 > DUT-49. By comparing the diffusion of pure methane and methane mixtures vvith the higher alkancs, it is observed that the diffusivity of methane is unaffected by the presence of the higher alkanes in the MOFs considered, indicating that the diffusion path of methane is not blocked by the higher alkanes present in natural gas. (C) 2014 Elsevier Ltd. All rights reserved.},
doi = {10.1016/j.ces.2014.09.031},
url = {https://www.osti.gov/biblio/1211022}, journal = {Chemical Engineering Science},
issn = {0009-2509},
number = ,
volume = 124,
place = {United States},
year = {Tue Mar 03 00:00:00 EST 2015},
month = {Tue Mar 03 00:00:00 EST 2015}
}