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Molecular dynamics simulation of promotion mechanism of store hydrogen of clathrate hydrate
Yan Ke-Feng1,2; Li Xiao-Sen1; Sun Li-Hua3; Chen Zhao-Yang1; Xia Zhi-Ming1
2011-12-01
发表期刊ACTA PHYSICA SINICA
卷号60期号:12
摘要Molecular dynamics(MD) simulation is used to study the promotion mechanism of store hydrogen via the hydrate formation. The stable structures and the microcosmic properties of pure H-2 hydrate, H-2 + tetrahydrofuran (THF) hydrate, H-2 + tetra-n-butylammonium bromide (TBAB) and H-2 + tetraisoamylammonium bromide (TiAAB) semiclathrate hydrates are investigated systematically. The stabilization energy, Delta E-CH, between guest and cavity is calculated. 11 is shown that the large cavity of hydrate plays a main role of stabilizing hydrate. THF in large cavity can promote the stabilization of hydrogen hydrate and reduce the pressure of formation hydrogen hydrate, which are the same as the experimental results. Compared with the Delta E-CH. between guest and large cavity, the results are in the order of increase as TiAAR,TBAB,THF, H-2. It is concluded that the stability of semiclathrate hydrate is better than the structure II hydrate, and H-2 + TiAAB semiclathrate hydrate is stablest. MD simulation provides helpful information for future TiAAB semiclathrate as a new promoter of forming hydrate and a new hydrogen storage material.
文章类型Article
关键词Hydrogen Clathrate Hydrate Molecular Dynamics Simulation Hydrogen Storage Semiclathrate Hydrate
WOS标题词Science & Technology ; Physical Sciences
研究领域[WOS]Physics
关键词[WOS]METHANE HYDRATE ; THERMODYNAMIC STABILITY ; GAS HYDRATE ; KINETIC INHIBITOR ; AMMONIUM FLUORIDE ; MONTE-CARLO ; PRESSURE ; TETRAHYDROFURAN ; H-2-THF-H2O ; INTERFACE
收录类别SCI
语种英语
WOS类目Physics, Multidisciplinary
WOS记录号WOS:000299359800092
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文献类型期刊论文
条目标识符http://ir.giec.ac.cn/handle/344007/10352
专题中国科学院广州能源研究所
作者单位1.Chinese Acad Sci, Key Lab Renewable Energy & Nat Gas Hydrate, Guangzhou Ctr Gas Hydrate Res, Guangzhou Inst Energy Convers, Guangzhou 510640, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
3.Hulunbeir Vocat & Technol Coll, Hulunbeir 021008, Peoples R China
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Yan Ke-Feng,Li Xiao-Sen,Sun Li-Hua,et al. Molecular dynamics simulation of promotion mechanism of store hydrogen of clathrate hydrate[J]. ACTA PHYSICA SINICA,2011,60(12).
APA Yan Ke-Feng,Li Xiao-Sen,Sun Li-Hua,Chen Zhao-Yang,&Xia Zhi-Ming.(2011).Molecular dynamics simulation of promotion mechanism of store hydrogen of clathrate hydrate.ACTA PHYSICA SINICA,60(12).
MLA Yan Ke-Feng,et al."Molecular dynamics simulation of promotion mechanism of store hydrogen of clathrate hydrate".ACTA PHYSICA SINICA 60.12(2011).
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