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Molecular dynamics simulation on the decomposition of type SII hydrogen hydrate and the performance of tetrahydrofuran as a stabiliser
Geng, Chun-Yu1,2; Han, Qing-Zhen1; Wen, Hao1; Dai, Zhen-Yu3; Song, Chun-Hua4; Wen, H
2010
Source PublicationMOLECULAR SIMULATION
ISSN0892-7022
Volume36Issue:6Pages:474-483
AbstractMolecular 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.
KeywordGas Hydrate Molecular Dynamics Stability Decomposition Clathrate
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1080/08927021003664041
Indexed BySCI
Language英语
WOS KeywordCLATHRATE HYDRATE ; THERMODYNAMIC STABILITY ; CLUSTERS
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000277544000009
Citation statistics
Cited Times:13[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6251
Collection多相复杂系统国家重点实验室
Corresponding AuthorWen, H
Affiliation1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
3.SINOPEC, Res Inst Petr Proc, Beijing 100083, Peoples R China
4.Shandong Univ, Marine Coll, Weihai 264209, Peoples R China
Recommended Citation
GB/T 7714
Geng, Chun-Yu,Han, Qing-Zhen,Wen, Hao,et al. Molecular dynamics simulation on the decomposition of type SII hydrogen hydrate and the performance of tetrahydrofuran as a stabiliser[J]. MOLECULAR SIMULATION,2010,36(6):474-483.
APA Geng, Chun-Yu,Han, Qing-Zhen,Wen, Hao,Dai, Zhen-Yu,Song, Chun-Hua,&Wen, H.(2010).Molecular dynamics simulation on the decomposition of type SII hydrogen hydrate and the performance of tetrahydrofuran as a stabiliser.MOLECULAR SIMULATION,36(6),474-483.
MLA Geng, Chun-Yu,et al."Molecular dynamics simulation on the decomposition of type SII hydrogen hydrate and the performance of tetrahydrofuran as a stabiliser".MOLECULAR SIMULATION 36.6(2010):474-483.
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