title: 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.
authors.affiliation: Laboratory 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.
authors.forename: Peter G
authors.identifier: http://orcid.org/0000-0001-6541-0594
authors.initials: PG
authors.lastname: Boyd
authors.affiliation: Laboratory 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.
authors.forename: Seyed Mohamad
authors.initials: SM
authors.lastname: Moosavi
authors.affiliation: Department of Chemical and Biomolecular Engineering, University of California, Berkeley , Berkeley, California 94720, United States.
authors.forename: Matthew
authors.initials: M
authors.lastname: Witman
authors.affiliation: Laboratory 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.|Department of Chemical and Biomolecular Engineering, University of California, Berkeley , Berkeley, California 94720, United States.
authors.forename: Berend
authors.identifier: http://orcid.org/0000-0003-4653-8562
authors.initials: B
authors.lastname: Smit