Details

Autor(en) / Beteiligte

• Geng, Chun-Yu
• Han, Qing-Zhen
• Wen, Hao
• Dai, Zhen-Yu
• Song, Chun-Hua

Titel

Molecular dynamics simulation on the decomposition of type SII hydrogen hydrate and the performance of tetrahydrofuran as a stabiliser

Ist Teil von

• Molecular simulation, 2010-05, Vol.36 (6), p.474-483

Ort / Verlag

Taylor & Francis Group

Erscheinungsjahr

2010

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Molecular dynamics simulation is used to study the decomposition and stability of SII hydrogen and hydrogen/tetrahydrofuran (THF) hydrates at 150 K, 220 K and 100 bar. The modelling of the microscopic decomposition process of hydrogen hydrate indicates that the decomposition of hydrogen hydrate is led by the diffusive behaviour of H 2 molecules. The hydrogen/THF hydrate presents higher stability, by comparing the distributions of the tetrahedral angle of H 2 O molecules, radial distribution functions of H 2 O molecules and mean square displacements or diffusion coefficients of H 2 O and H 2 molecules in hydrogen hydrate with those in hydrogen/THF hydrate. It is also found that the resistance of the diffusion behaviour of H 2 O and H 2 molecules can be enhanced by encaging THF molecules in the (5 12 6 4 ) cavities. Additionally, the motion of THF molecules is restricted due to its high interaction energy barrier. Accordingly, THF, as a stabiliser, is helpful in increasing the stability of hydrogen hydrate.