Boyd Peter G, Moosavi Seyed Mohamad, Witman Matthew, Smit Berend
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.
J Phys Chem Lett. 2017 Jan 19;8(2):357-363. doi: 10.1021/acs.jpclett.6b02532. Epub 2017 Jan 3.
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.
在这项工作中，使用几种力场对几种经过充分研究的金属有机框架（MOF）（包括IRMOF-1（MOF-5）、IRMOF-10、HKUST-1和UiO-66）的整体性质进行了评估和比较。令人惊讶的是，发现通用力场（UFF）和DREIDING力场为这些材料的体积模量和线性热膨胀系数提供了良好的值，但不包括那些未针对其进行参数化的材料。专门为MOF开发的力场，包括UFF4MOF、BTW-FF和DWES力场，也被发现能为这些材料的性质提供准确的值。虽然我们发现每个力场对这些性质的描述都还算不错，但在观察对框架振动模式敏感的性质时，可以观察到明显的偏差。在引入框架电荷后，这种观察结果更为明显。
