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Molecular dynamics simulation of promotion mechanism of store hydrogen of clathrate hydrate

Molecular dynamics simulation of promotion mechanism of store hydrogen of clathrate hydrate

Yan Ke-Feng, Li Xiao-Sen, Sun Li-Hua, Chen Zhao-Yang, Xia Zhi-Ming
• 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 H2 hydrate, H2+tetrahydrofuran (THF) hydrate, H2+tetra-n-butylammonium bromide (TBAB) and H2+tetraisoamylammonium bromide (TiAAB) semiclathrate hydrates are investigated systematically. The stabilization energy, EGH, between guest and cavity is calculated. It 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 EGH between guest and large cavity, the results are in the order of increase as TiAAB,TBAB,THF,H2. It is concluded that the stability of semiclathrate hydrate is better than the structure Ⅱ hydrate, and H2+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.

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• Received Date:  07 March 2011
• Accepted Date:  27 June 2011
• Published Online:  15 December 2011

Molecular dynamics simulation of promotion mechanism of store hydrogen of clathrate hydrate

• 1. Key Laboratory of Renewable Energy and Natural Gas Hydrate, Guangzhou Center for Gas Hydrate Research,Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou 510640, China;
• 2. Graduate University of Chinese Academy of Sciences, Beijing 100049, China;
• 3. Hulunbeir Vocational and Technology College, Hulunbeir 021008, China

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 H2 hydrate, H2+tetrahydrofuran (THF) hydrate, H2+tetra-n-butylammonium bromide (TBAB) and H2+tetraisoamylammonium bromide (TiAAB) semiclathrate hydrates are investigated systematically. The stabilization energy, EGH, between guest and cavity is calculated. It 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 EGH between guest and large cavity, the results are in the order of increase as TiAAB,TBAB,THF,H2. It is concluded that the stability of semiclathrate hydrate is better than the structure Ⅱ hydrate, and H2+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.

Reference (91)

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