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Title: Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications

Abstract

Metal-organic frameworks (MOFs) are promising materials for a range of energy and environmental applications. Here we describe in detail a computational algorithm and code to generate MOFs based on edge-transitive topological nets for subsequent evaluation via molecular simulation. This algorithm has been previously used by us to construct and evaluate 13 512 MOFs of 41 different topologies for cryo-adsorbed hydrogen storage. Grand canonical Monte Carlo simulations are used here to evaluate the 13 512 structures for the storage of gaseous fuels such as hydrogen and methane and nondistillative separation of xenon/krypton mixtures at various operating conditions. MOF performance for both gaseous fuel storage and xenon/krypton separation is influenced by topology. In conclusion, simulation data suggest that gaseous fuel storage performance is topology-dependent due to MOF properties such as void fraction and surface area combining differently in different topologies, whereas xenon/krypton separation performance is topology-dependent due to how topology constrains the pore size distribution.

Authors:
 [1];  [2]; ORCiD logo [3]
  1. Northwestern Univ., Evanston, IL (United States); Argonne National Lab. (ANL), Lemont, IL (United States)
  2. Northwestern Univ., Evanston, IL (United States); Colorado School of Mines, Golden, CO (United States)
  3. Northwestern Univ., Evanston, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
National Science Foundation (NSF); USDOE
OSTI Identifier:
1417843
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Crystal Growth and Design
Additional Journal Information:
Journal Volume: 17; Journal Issue: 11; Journal ID: ISSN 1528-7483
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Colon, Yamil J., Gomez-Gualdron, Diego A., and Snurr, Randall Q. Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications. United States: N. p., 2017. Web. doi:10.1021/acs.cgd.7b00848.
Colon, Yamil J., Gomez-Gualdron, Diego A., & Snurr, Randall Q. Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications. United States. doi:10.1021/acs.cgd.7b00848.
Colon, Yamil J., Gomez-Gualdron, Diego A., and Snurr, Randall Q. Mon . "Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications". United States. doi:10.1021/acs.cgd.7b00848. https://www.osti.gov/servlets/purl/1417843.
@article{osti_1417843,
title = {Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications},
author = {Colon, Yamil J. and Gomez-Gualdron, Diego A. and Snurr, Randall Q.},
abstractNote = {Metal-organic frameworks (MOFs) are promising materials for a range of energy and environmental applications. Here we describe in detail a computational algorithm and code to generate MOFs based on edge-transitive topological nets for subsequent evaluation via molecular simulation. This algorithm has been previously used by us to construct and evaluate 13 512 MOFs of 41 different topologies for cryo-adsorbed hydrogen storage. Grand canonical Monte Carlo simulations are used here to evaluate the 13 512 structures for the storage of gaseous fuels such as hydrogen and methane and nondistillative separation of xenon/krypton mixtures at various operating conditions. MOF performance for both gaseous fuel storage and xenon/krypton separation is influenced by topology. In conclusion, simulation data suggest that gaseous fuel storage performance is topology-dependent due to MOF properties such as void fraction and surface area combining differently in different topologies, whereas xenon/krypton separation performance is topology-dependent due to how topology constrains the pore size distribution.},
doi = {10.1021/acs.cgd.7b00848},
journal = {Crystal Growth and Design},
number = 11,
volume = 17,
place = {United States},
year = {2017},
month = {9}
}

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