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

SUBMITTER: Boyd PG

PROVIDER: S-EPMC5253710 | biostudies-literature | 2017 Jan

REPOSITORIES: biostudies-literature

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

Boyd Peter G PG Moosavi Seyed Mohamad SM Witman Matthew M Smit Berend B

The journal of physical chemistry letters 20170103 2

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 prov ...[more]

PMID: 28008758

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