Knowledge Management System Of Guangzhou Institute of Energy Conversion, CAS
| 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
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| 2011-12-01 | |
| Source Publication | ACTA PHYSICA SINICA
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| Volume | 60Issue:12 |
| Abstract | 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. |
| Subtype | Article |
| Keyword | Hydrogen Clathrate Hydrate Molecular Dynamics Simulation Hydrogen Storage Semiclathrate Hydrate |
| WOS Headings | Science & Technology ; Physical Sciences |
| WOS Subject Extended | Physics |
| WOS Keyword | METHANE HYDRATE ; THERMODYNAMIC STABILITY ; GAS HYDRATE ; KINETIC INHIBITOR ; AMMONIUM FLUORIDE ; MONTE-CARLO ; PRESSURE ; TETRAHYDROFURAN ; H-2-THF-H2O ; INTERFACE |
| Indexed By | SCI |
| Language | 英语 |
| WOS Subject | Physics, Multidisciplinary |
| WOS ID | WOS:000299359800092 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.giec.ac.cn/handle/344007/10352 |
| Collection | 中国科学院广州能源研究所 |
| Affiliation | 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 |
| Recommended Citation GB/T 7714 | 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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