4 years ago

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

Accurate van der Waals force field for gas adsorption in porous materials
Qi Shi, Lei Sun, Rui-Feng Lu, Ya-Dong Zhang, Li Yang, Wei-Qiao Deng
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, C2H4, 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. © 2017 Wiley Periodicals, Inc. This work details a force field based on the Morse potential and Coulomb potential to model gas uptake in porous materials. The van der Waals interactions are explored through highly precise quantum mechanical calculations. The parameters used in the Morse potential were derived from numerical fitting of the theoretical results. The gas densities and gas uptakes in several porous materials were simulated. The simulation results reproduced the experimental data very well.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.24832

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