Force-Field Prediction of Materials Properties in Metal-Organic Frameworks
Abstract
In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bulk modulus and linear thermal expansion coefficients for these materials, excluding those that they are not parametrized for. Force fields developed specifically for MOFs including UFF4MOF, BTW-FF, and the DWES force field are also found to provide accurate values for these materials’ properties. While we find that each force field offers a moderately good picture of these properties, noticeable deviations can be observed when looking at properties sensitive to framework vibrational modes. As a result, this observation is more pronounced upon the introduction of framework charges.
- Authors:
-
[1];
[3]
- Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Valais, Switzerland
- Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, United States
- Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Valais, Switzerland, Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, United States
- Publication Date:
- Research Org.:
- Univ. of California, Berkeley, CA (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1338262
- Alternate Identifier(s):
- OSTI ID: 1340673
- Grant/Contract Number:
- SC0001015
- Resource Type:
- Published Article
- Journal Name:
- Journal of Physical Chemistry Letters
- Additional Journal Information:
- Journal Name: Journal of Physical Chemistry Letters Journal Volume: 8 Journal Issue: 2; Journal ID: ISSN 1948-7185
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE
Citation Formats
Boyd, Peter G., Moosavi, Seyed Mohamad, Witman, Matthew, and Smit, Berend. Force-Field Prediction of Materials Properties in Metal-Organic Frameworks. United States: N. p., 2017.
Web. doi:10.1021/acs.jpclett.6b02532.
Boyd, Peter G., Moosavi, Seyed Mohamad, Witman, Matthew, & Smit, Berend. Force-Field Prediction of Materials Properties in Metal-Organic Frameworks. United States. https://doi.org/10.1021/acs.jpclett.6b02532
Boyd, Peter G., Moosavi, Seyed Mohamad, Witman, Matthew, and Smit, Berend. Tue .
"Force-Field Prediction of Materials Properties in Metal-Organic Frameworks". United States. https://doi.org/10.1021/acs.jpclett.6b02532.
@article{osti_1338262,
title = {Force-Field Prediction of Materials Properties in Metal-Organic Frameworks},
author = {Boyd, Peter G. and Moosavi, Seyed Mohamad and Witman, Matthew and Smit, Berend},
abstractNote = {In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bulk modulus and linear thermal expansion coefficients for these materials, excluding those that they are not parametrized for. Force fields developed specifically for MOFs including UFF4MOF, BTW-FF, and the DWES force field are also found to provide accurate values for these materials’ properties. While we find that each force field offers a moderately good picture of these properties, noticeable deviations can be observed when looking at properties sensitive to framework vibrational modes. As a result, this observation is more pronounced upon the introduction of framework charges.},
doi = {10.1021/acs.jpclett.6b02532},
journal = {Journal of Physical Chemistry Letters},
number = 2,
volume = 8,
place = {United States},
year = {Tue Jan 03 00:00:00 EST 2017},
month = {Tue Jan 03 00:00:00 EST 2017}
}
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