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题名: Accurate van der Waals Force Field for Gas Adsorption in Porous Materials
作者: Sun, Lei1;  Yang, Li1, 2;  Zhang, Ya-Dong3;  Shi, Qi3;  Lu, Rui-Feng3;  Deng, Wei-Qiao1
关键词: force field ;  van der Waals force ;  Morse potential ;  quantum mechanical calculations ;  gas adsorption
刊名: JOURNAL OF COMPUTATIONAL CHEMISTRY
发表日期: 2017-09-05
DOI: 10.1002/jcc.24832
卷: 38, 期:23, 页:1991-1999
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
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.
关键词[WOS]: METAL-ORGANIC FRAMEWORKS ;  GAUSSIAN-BASIS SETS ;  CARBON-DIOXIDE ;  HYDROGEN STORAGE ;  METHANE STORAGE ;  MOLECULAR SIMULATIONS ;  ELECTRON CORRELATION ;  PORE-SIZE ;  CO2 ;  CAPTURE
语种: 英语
WOS记录号: WOS:000405930800002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/152055
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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