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首页> 美国卫生研究院文献>Wiley-Blackwell Online Open >Extension of the QuickFF force field protocol for an improved accuracy of structural vibrational mechanical and thermal properties of metal–organic frameworks
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Extension of the QuickFF force field protocol for an improved accuracy of structural vibrational mechanical and thermal properties of metal–organic frameworks

机译：扩展QuickFF力场协议以提高金属-有机框架的结构振动机械和热性能的准确性

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摘要

QuickFF was originally launched in 2015 to derive accurate force fields for isolated and complex molecular systems in a quick and easy way. Apart from the general applicability, the functionality was especially tested for metal–organic frameworks (MOFs), a class of hybrid materials consisting of organic and inorganic building blocks. Herein, we launch a new release of the QuickFF protocol which includes new major features to predict structural, vibrational, mechanical and thermal properties with greater accuracy, without compromising its robustness and transparent workflow. First, the ab initio data necessary for the fitting procedure may now also be derived from periodic models for the molecular system, as opposed to the earlier cluster‐based models. This is essential for an accurate description of MOFs with one‐dimensional metal‐oxide chains. Second, cross terms that couple internal coordinates (ICs) and anharmonic contributions for bond and bend terms are implemented. These features are essential for a proper description of vibrational and thermal properties. Third, the fitting scheme was modified to improve robustness and accuracy. The new features are tested on MIL‐53(Al), MOF‐5, CAU‐13 and NOTT‐300. As expected, periodic input data are proven to be essential for a correct description of structural, vibrational and thermodynamic properties of MIL‐53(Al). Bulk moduli and thermal expansion coefficients of MOF‐5 are very accurately reproduced by static and dynamic simulations using the newly derived force fields which include cross terms and anharmonic corrections. For the flexible materials CAU‐13 and NOTT‐300, the transition pressure is accurately predicted provided cross terms are taken into account. © 2018 Wiley Periodicals, Inc.
机译：QuickFF最初于2015年推出，以快速简便的方式为孤立的复杂分子系统导出准确的力场。除了普遍适用性以外，还对金属有机框架（MOF）进行了功能测试，MOF是一类由有机和无机构件组成的混合材料。本文中，我们发布了新版本的QuickFF协议，其中包括一些新的主要功能，可以在不影响其鲁棒性和透明工作流程的情况下，以更高的精度预测结构，振动，机械和热性能。首先，与较早的基于聚类的模型相比，现在也可以从分子系统的周期性模型中获得拟合过程所需的从头算数据。这对于准确描述具有一维金属氧化物链的MOF至关重要。其次，实现了将内部坐标（IC）和非谐贡献耦合为结合和弯曲项的交叉项。这些功能对于正确描述振动和热性能至关重要。第三，修改了拟合方案以提高鲁棒性和准确性。新功能已在MIL-53（Al），MOF-5，CAU-13和NOTT-300上进行了测试。如预期的那样，定期输入数据被证明对于正确描述MIL-53（Al）的结构，振动和热力学特性至关重要。通过使用新推导的力场（包括交叉项和非谐校正）的静态和动态模拟，可以非常精确地再现MOF-5的体积模量和热膨胀系数。对于柔性材料CAU-13和NOTT-300，只要考虑了交叉项，就可以准确预测过渡压力。 ©2018 Wiley Periodicals，Inc.

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