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Title: Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals

We report that experimentally refined crystal structures for metal-organic frameworks (MOFs) often include solvent molecules and partially occupied or disordered atoms. This creates a major impediment to applying high-throughput computational screening to MOFs. To address this problem, we have constructed a database of MOF structures that are derived from experimental data but are immediately suitable for molecular simulations. The Computation-Ready, Experimental (CoRE) MOF database contains over 4,700 porous structures with publically available atomic coordinates. Important physical and chemical properties including the surface area and pore dimensions are reported for these structures. To demonstrate the utility of the database, we performed grand canonical Monte Carlo simulations of methane adsorption on all structures in the CoRE MOF database. Lastly, we investigated the structural properties of the CoRE MOFs that govern methane storage capacity and found that these relationships agree well with those derived recently from a large database of hypothetical MOFs.
Authors:
 [1] ;  [2] ;  [3] ;  [1] ;  [4] ;  [5] ;  [5] ;  [6] ;  [2] ;  [1]
  1. Northwestern Univ., Evanston, IL (United States). Department of Chemical and Biological Engineering
  2. Georgia Inst. of Technology, Atlanta, GA (United States). School of Chemical & Biomolecular Engineering
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division
  4. Northwestern Univ., Evanston, IL (United States). Department of Chemistry; Warsaw University of Technology (Poland). Warsaw University of Technology
  5. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States). NIST Center for Neutron Research; Univ. of Pennsylvania, Philadelphia, PA (United States). Department of Materials Science and Engineering
  6. Northwestern Univ., Evanston, IL (United States). Department of Chemistry; King Abdulaziz Univ., Jeddah (Saudi Arabia). Department of Chemistry, Faculty of Science
Publication Date:
Grant/Contract Number:
FG02-12ER16362; SC0008688
Type:
Accepted Manuscript
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 26; Journal Issue: 21; Related Information: Chung, Y. G., Camp, J., Haranczyk, M., Sikora, B. J., Bury, W., Krungleviciute, V., ... & Snurr, R. Q. (2014). Supplementary Material for Computation-ready, experimental metal–organic frameworks: A tool to enable high-throughput screening of nanoporous crystals Table S1-12. Chemistry of Materials, 26(21), 6185-6192.;Chung, Y. G., Camp, J., Haranczyk, M., Sikora, B. J., Bury, W., Krungleviciute, V., ... & Snurr, R. Q. (2014). Supplementary Material for Computation-ready, experimental metal–organic frameworks: A tool to enable high-throughput screening of nanoporous crystals Section S1-6. Chemistry of Materials, 26(21), 6185-6192.;; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Research Org:
Univ. of Minnesota, Minneapolis, MN (United States). Nanoporous Materials Genome Center
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
Contributing Orgs:
Quest high-performance computing facility at Northwestern University; Northwestern University Information Technology
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1477221

Chung, Yongchul G., Camp, Jeffrey, Haranczyk, Maciej, Sikora, Benjamin J., Bury, Wojciech, Krungleviciute, Vaiva, Yildirim, Taner, Farha, Omar K., Sholl, David S., and Snurr, Randall Q.. Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals. United States: N. p., Web. doi:10.1021/cm502594j.
Chung, Yongchul G., Camp, Jeffrey, Haranczyk, Maciej, Sikora, Benjamin J., Bury, Wojciech, Krungleviciute, Vaiva, Yildirim, Taner, Farha, Omar K., Sholl, David S., & Snurr, Randall Q.. Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals. United States. doi:10.1021/cm502594j.
Chung, Yongchul G., Camp, Jeffrey, Haranczyk, Maciej, Sikora, Benjamin J., Bury, Wojciech, Krungleviciute, Vaiva, Yildirim, Taner, Farha, Omar K., Sholl, David S., and Snurr, Randall Q.. 2014. "Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals". United States. doi:10.1021/cm502594j. https://www.osti.gov/servlets/purl/1477221.
@article{osti_1477221,
title = {Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals},
author = {Chung, Yongchul G. and Camp, Jeffrey and Haranczyk, Maciej and Sikora, Benjamin J. and Bury, Wojciech and Krungleviciute, Vaiva and Yildirim, Taner and Farha, Omar K. and Sholl, David S. and Snurr, Randall Q.},
abstractNote = {We report that experimentally refined crystal structures for metal-organic frameworks (MOFs) often include solvent molecules and partially occupied or disordered atoms. This creates a major impediment to applying high-throughput computational screening to MOFs. To address this problem, we have constructed a database of MOF structures that are derived from experimental data but are immediately suitable for molecular simulations. The Computation-Ready, Experimental (CoRE) MOF database contains over 4,700 porous structures with publically available atomic coordinates. Important physical and chemical properties including the surface area and pore dimensions are reported for these structures. To demonstrate the utility of the database, we performed grand canonical Monte Carlo simulations of methane adsorption on all structures in the CoRE MOF database. Lastly, we investigated the structural properties of the CoRE MOFs that govern methane storage capacity and found that these relationships agree well with those derived recently from a large database of hypothetical MOFs.},
doi = {10.1021/cm502594j},
journal = {Chemistry of Materials},
number = 21,
volume = 26,
place = {United States},
year = {2014},
month = {10}
}