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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. 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. Department of Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, United States; Institute for Molecular Engineering and Materials Science Division, Argonne National Laboratory, 9700 Cass Avenue, Lemont, Illinois 60439, United States
  2. Department of Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, United States; Department of Chemical and Biological Engineering, Colorado School of Mines, 1500 Illinois Street, Golden, Colorado 80401, United States
  3. Department of Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, United States
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
National Science Foundation (NSF)
OSTI Identifier:
1417843
DOE Contract Number:
AC02-06CH11357
Resource Type:
Journal Article
Resource Relation:
Journal Name: Crystal Growth and Design; Journal Volume: 17; Journal Issue: 11
Country of Publication:
United States
Language:
English

Citation Formats

Colón, Yamil J., Gómez-Gualdrón, 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.
Colón, Yamil J., Gómez-Gualdrón, 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.
Colón, Yamil J., Gómez-Gualdrón, Diego A., and Snurr, Randall Q. Thu . "Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications". United States. doi:10.1021/acs.cgd.7b00848.
@article{osti_1417843,
title = {Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications},
author = {Colón, Yamil J. and Gómez-Gualdrón, 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. 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 = {Thu Sep 28 00:00:00 EDT 2017},
month = {Thu Sep 28 00:00:00 EDT 2017}
}