Classical force field simulations can be used to study structural, diffusion, and adsorption properties of metal–organic frameworks (MOFs). To account for the dynamic behavior of the material, parameterization schemes have been developed to derive force constants and the associated reference values by fitting on ab initio energies, vibrational frequencies, and elastic constants. Here, we review recent developments in flexible force field models for MOFs. Existing flexible force field models are generally able to reproduce the majority of experimentally observed structural and dynamic properties of MOFs. The lack of efficient sampling schemes for capturing stimuli‐driven phase transitions, however, currently limits the full predictive potential of existing flexible force fields from being realized.

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关于金属有机框架的柔性力场：最新发展和未来前景

经典力场模拟可用于研究金属有机框架（MOF）的结构，扩散和吸附特性。为了考虑材料的动态行为，已经开发出参数化方案，以通过拟合从头能量，振动频率和弹性常数来导出力常数和相关的参考值。在这里，我们回顾了MOF柔性力场模型的最新发展。现有的柔性力场模型通常能够重现MOF的大多数实验观察到的结构和动力学特性。然而，由于缺乏有效的采样方案来捕获受刺激驱动的相变，因此限制了现有柔性力场的全部预测潜力。