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research article

Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

Boyd, Peter G.
•
Moosavi, Seyed Mohamad
•
Witman, Matthew
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2017
The Journal of Physical Chemistry Letters

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. This observation is more pronounced upon the introduction of framework charges.

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Type
research article
DOI
10.1021/acs.jpclett.6b02532
Web of Science ID

WOS:000392560000007

Author(s)
Boyd, Peter G.
Moosavi, Seyed Mohamad
Witman, Matthew
Smit, Berend  
Date Issued

2017

Published in
The Journal of Physical Chemistry Letters
Volume

8

Issue

2

Start page

357

End page

363

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CEN  
Available on Infoscience
February 17, 2017
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/134519
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