Accurate van der Waals Force Field for Gas Adsorption in Porous Materials

doi:10.1002/jcc.24832

	Accurate van der Waals Force Field for Gas Adsorption in Porous Materials
	Sun, Lei 1; Yang, Li 1,2; Zhang, Ya-Dong 3; Shi, Qi 3; Lu, Rui-Feng 3; Deng, Wei-Qiao 1
刊名	JOURNAL OF COMPUTATIONAL CHEMISTRY
	2017-09-05
卷号	38 期号:23 页码:1991-1999
关键词	Force Field Van Der Waals Force Morse Potential Quantum Mechanical Calculations Gas Adsorption
DOI	10.1002/jcc.24832
英文摘要	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-2, CO2, C2H4, CH4, N-2, O-2) 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. (C) 2017 Wiley Periodicals, Inc.
语种	英语
WOS记录号	WOS:000405930800002
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/152055]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian Natl Lab Clean Energy, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100039, Peoples R China 3.Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Jiangsu, Peoples R China
推荐引用方式 GB/T 7714	Sun, Lei,Yang, Li,Zhang, Ya-Dong,et al. Accurate van der Waals Force Field for Gas Adsorption in Porous Materials[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2017,38(23):1991-1999.
APA	Sun, Lei,Yang, Li,Zhang, Ya-Dong,Shi, Qi,Lu, Rui-Feng,&Deng, Wei-Qiao.(2017).Accurate van der Waals Force Field for Gas Adsorption in Porous Materials.JOURNAL OF COMPUTATIONAL CHEMISTRY,38(23),1991-1999.
MLA	Sun, Lei,et al."Accurate van der Waals Force Field for Gas Adsorption in Porous Materials".JOURNAL OF COMPUTATIONAL CHEMISTRY 38.23(2017):1991-1999.