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

Peter G. Boyd | Zendy; Seyed Mohamad Moosavi | Zendy; Matthew Witman | Zendy; Berend Smit | Zendy

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

Author(s) -

Peter G. Boyd,

Seyed Mohamad Moosavi,

Matthew Witman,

Berend Smit

Publication year - 2016

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) , materials science , field (mathematics) , work (physics) , metal organic framework , bulk modulus , material properties , thermal , nanotechnology , thermodynamics , physics , chemistry , composite material , mathematics , pure mathematics , adsorption , quantum mechanics

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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