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J Comput Chem. 2017 Sep 5;38(23):1991-1999. doi: 10.1002/jcc.24832. Epub 2017 May 30.

Accurate van der Waals force field for gas adsorption in porous materials.

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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.
Department of Applied Physics, Nanjing University of Science and Technology, Nanjing, 210094, China.


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 (H2 , CO2 , C2 H4 , CH4 , N2 , O2 ) 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.


Morse potential; force field; gas adsorption; quantum mechanical calculations; van der Waals force


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