Heinen Jurn, Dubbeldam David
Van 't Hoff Institute for Molecular Sciences University of Amsterdam Amsterdam The Netherlands.
Wiley Interdiscip Rev Comput Mol Sci. 2018 Jul-Aug;8(4):e1363. doi: 10.1002/wcms.1363. Epub 2018 Mar 25.
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. This article is categorized under: Structure and Mechanism > Computational Materials ScienceMolecular and Statistical Mechanics > Molecular Mechanics.
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，已经开发了参数化方案，通过拟合从头算能量、振动频率和弹性常数来推导力常数和相关参考值。在此，我们综述了MOF柔性力场模型的最新进展。现有的柔性力场模型通常能够再现MOF的大多数实验观测到的结构和动态特性。然而，目前缺乏用于捕捉刺激驱动相变的有效采样方案，这限制了现有柔性力场的全部预测潜力的实现。本文分类如下：结构与机理>计算材料科学；分子与统计力学>分子力学。
