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Updated: Mar 9, 2026
Author Spotlight: Characterizing Porous Materials for Aiding the Development of Robust Metal-Organic Frameworks with Adsorption Behavior
Published on: March 8, 2024
Force-Field Prediction of Materials Properties in Metal-Organic Frameworks
Peter G Boyd1, Seyed Mohamad Moosavi1, Matthew Witman2
1Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL) , Rue de l'Industrie 17, CH-1951 Sion, Valais, Switzerland.
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.
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