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A novel method for evaluating effects of promoters on hydrate formation
Cai, Jing1,2,3; Xu, Chun-Gang1,2,3; Lin, Fu-Hua1,3; Yu, Hai-Zhu4,5; Li, Xiao-Sen1,2,3
2016-05-01
发表期刊ENERGY
卷号102页码:567-575
摘要Based on the SC (solute cavity) theory and the FMO (frontier molecular orbital analysis), a new method named as the SC-FMO method is established to investigate into the inherent characteristics of the hydrate formation and the effects of the hydrate promoters on the hydrate formation, and predict the hydrate structures. It is concluded from the experimental and theoretical computation results that the promoters with low frontier orbital energies, lone pairs and suitable ratios of the promoter molecular diameters to cavity diameters are favorable for moderating the hydrate formation conditions. Additionally, the water-insoluble cyclic compounds, TMS (trimethylene sulfide), CP (cyclopentane), and THT (tetrahydrothiophene) are adopted to form the binary hydrates together with methane (CH4). The hydrate structures are characterized by using Raman spectroscopy. The analysis results from the Raman spectra indicate that TMS, CP and THT encage into the medium 5(12)6(4) cavities of the structure II (sII) hydrates, while CH4 molecules not only occupy the small 5(12) cavities, but also compete into the medium 5(12)6(4) cavities with CP, THT or TMS molecules. The same results are predicted from the SC-FMO method. It proves that the SC-FMO is a promising method for predicting the hydrate structures and determining an excellent hydrate promoter. (C) 2016 Published by Elsevier Ltd.
文章类型Article
关键词Hydrates Water-insoluble Cyclic Compound Solute Cavity Theory Frontier Molecule Orbital Raman Spectroscopy
WOS标题词Science & Technology ; Physical Sciences ; Technology
DOI10.1016/j.energy.2016.02.114
研究领域[WOS]Thermodynamics ; Energy & Fuels
关键词[WOS]X-RAY-DIFFRACTION ; COAL-BED METHANE ; CARBON-DIOXIDE ; PHASE-EQUILIBRIUM ; DISSOCIATION ENTHALPIES ; CLATHRATE HYDRATE ; NORMAL-BUTANE ; GAS-MIXTURE ; WATER ; SEPARATION
收录类别SCI
语种英语
WOS类目Thermodynamics ; Energy & Fuels
WOS记录号WOS:000375889400051
引用统计
被引频次:5[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.giec.ac.cn/handle/344007/11440
专题中国科学院广州能源研究所
作者单位1.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China
2.Chinese Acad Sci, Guangzhou Ctr Gas Hydrate Res, Guangzhou 510640, Guangdong, Peoples R China
3.Guangdong Key Lab New & Renewable Energy, Guangzhou, Guangdong, Peoples R China
4.Anhui Univ, Dept Chem, Hefei 230039, Peoples R China
5.Anhui Univ, Ctr Atom Engn Adv Mat, Hefei 230039, Peoples R China
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Cai, Jing,Xu, Chun-Gang,Lin, Fu-Hua,et al. A novel method for evaluating effects of promoters on hydrate formation[J]. ENERGY,2016,102:567-575.
APA Cai, Jing,Xu, Chun-Gang,Lin, Fu-Hua,Yu, Hai-Zhu,&Li, Xiao-Sen.(2016).A novel method for evaluating effects of promoters on hydrate formation.ENERGY,102,567-575.
MLA Cai, Jing,et al."A novel method for evaluating effects of promoters on hydrate formation".ENERGY 102(2016):567-575.
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