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Accurate van der Waals Force Field for Gas Adsorption in Porous Materials
Sun, Lei1; Yang, Li1,2; Zhang, Ya-Dong3; Shi, Qi3; Lu, Rui-Feng3; Deng, Wei-Qiao1
KeywordForce Field Van Der Waals Force Morse Potential Quantum Mechanical Calculations Gas Adsorption
Source PublicationJOURNAL OF COMPUTATIONAL CHEMISTRY
2017-09-05
DOI10.1002/jcc.24832
Volume38Issue:23Pages:1991-1999
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordMETAL-ORGANIC FRAMEWORKS ; GAUSSIAN-BASIS SETS ; CARBON-DIOXIDE ; HYDROGEN STORAGE ; METHANE STORAGE ; MOLECULAR SIMULATIONS ; ELECTRON CORRELATION ; PORE-SIZE ; CO2 ; CAPTURE
AbstractAn 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.
Language英语
WOS IDWOS:000405930800002
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/152055
Collection中国科学院大连化学物理研究所
Affiliation1.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
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.
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