Work

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

Year: 2016

Type: article

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.

Source: The Journal of Physical Chemistry Letters

DOI: 10.1021/acs.jpclett.6b02532

Authors: Peter G. Boyd, Seyed Mohamad Moosavi, Matthew Witman, Berend Smit

Institutions: École Polytechnique Fédérale de Lausanne, University of California, Berkeley

Language: English

Topic: Metal-Organic Frameworks: Synthesis and Applications

Subfield: Inorganic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500