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

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.