Sun Lei, Yang Li, Zhang Ya-Dong, Shi Qi, Lu Rui-Feng, Deng Wei-Qiao
State Key Laboratory of Molecular Reaction Dynamics, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023, China.
University of the Chinese Academy of Sciences, Beijing, 100039, China.
J Comput Chem. 2017 Sep 5;38(23):1991-1999. doi: 10.1002/jcc.24832. Epub 2017 May 30.
An accurate van der Waals force field (VDW FF) was derived from highly precise quantum mechanical (QM) calculations. Small molecular clusters were used to explore van der Waals interactions between gas molecules and porous materials. The parameters of the accurate van der Waals force field were determined by QM calculations. To validate the force field, the prediction results from the VDW FF were compared with standard FFs, such as UFF, Dreiding, Pcff, and Compass. The results from the VDW FF were in excellent agreement with the experimental measurements. This force field can be applied to the prediction of the gas density (H , CO , C H , CH , N , O ) and adsorption performance inside porous materials, such as covalent organic frameworks (COFs), zeolites and metal organic frameworks (MOFs), consisting of H, B, N, C, O, S, Si, Al, Zn, Mg, Ni, and Co. This work provides a solid basis for studying gas adsorption in porous materials. © 2017 Wiley Periodicals, Inc.
精确的范德华力场（VDW FF）源自高精度量子力学（QM）计算。利用小分子团簇研究气体分子与多孔材料之间的范德华相互作用。精确范德华力场的参数通过QM计算确定。为验证该力场，将VDW FF的预测结果与标准力场（如UFF、Dreiding、Pcff和Compass）进行比较。VDW FF的结果与实验测量结果高度吻合。该力场可用于预测由H、B、N、C、O、S、Si、Al、Zn、Mg、Ni和Co组成的多孔材料（如共价有机框架（COF）、沸石和金属有机框架（MOF））内部的气体密度（H₂、CO₂、C₂H₂、CH₄、N₂、O₂）和吸附性能。这项工作为研究多孔材料中的气体吸附提供了坚实的基础。© 2017威利期刊公司
