Open AccessForce-Field Prediction of Materials Properties in Metal-Organic Frameworks
Author(s) -
Peter G. Boyd,
Seyed Mohamad Moosavi,
Matthew Witman,
Berend Smit
Publication year - 2017
Publication title -
the journal of physical chemistry letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.563
H-Index - 203
ISSN - 1948-7185
DOI - 10.1021/acs.jpclett.6b02532
Subject(s) - force field (fiction) , field (mathematics) , work (physics) , materials science , bulk modulus , metal organic framework , material properties , thermal , nanotechnology , thermodynamics , physics , chemistry , mathematics , composite material , adsorption , quantum mechanics , pure mathematics
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.