GIEC OpenIR  > 中国科学院广州能源研究所
Transient Translational and Rotational Water Defects in Gas Hydrates
Liang, Shuai1,2,3; Liang, Deqing1; Wu, Nengyou2,3; Yi, Lizhi1; Hu, Gaowei2,3
2017-08-24
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
Volume121Issue:33Pages:17595-17602
AbstractWe report our observations of the transient formation of the translational and rotational defects in the host lattice of methane hydrates. We perfortn molecular dynamics simulations of a fully occupied methane hydrate system and find that the hydrogen bonds of a water molecule can be thermally broken, and the water molecule can: then rotate more freely. We observe the formation of transient Bjerrum defects around, the water: molecule, and the two hydrogens of the water molecule can be interchanged when the transient defects anneal. The 95% confidence interval for the rate of the hydrogen interchange is estimated to be 1.3 X 10(5)-2.4 X 10(5) s(-1) per water molecule, and the 95% confidence interval for the associated free energy of activation is estimated to be 38.2-39.4 kJ/mol at 270 K. We also observe the transient formation of vacancy-interstitial water defects. The, formation and annealing of these vacancy-interstitial defects can result in the interchange of two or three neighboring water molecules on the gas hydrate lattices. The 95% confidence interval for the rate of the formation of transient vacaney-interstitial water defects as a result of the water interchanges is estimated to be 6.7 x 10(2)-1.6 X 10(4) s(-1) per water molecule and. the 95% confidence interval for the associated free energy of activation is estimated to be 44.1-51.3 kJ/mol at 270 K.
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS Subject ExtendedChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordTETRAHYDROFURAN CLATHRATE HYDRATE ; MOLECULAR-DYNAMICS SIMULATIONS ; HETEROGENEOUS CRYSTAL-GROWTH ; METHANE HYDRATE ; CARBON-DIOXIDE ; ICE ; HYDROGEN ; CO2 ; NUCLEATION ; MECHANISM
Indexed BySCI
Language英语
Funding OrganizationNational Natural Science Foundation of China(41473063 ; CAS Program(KGZD-EW-301) ; Qingdao National Laboratory for Marine Science and Technology(QNLM2016ORP0207) ; 41474119)
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000408598600007
Citation statistics
Document Type期刊论文
Identifierhttp://ir.giec.ac.cn/handle/344007/15763
Collection中国科学院广州能源研究所
Affiliation1.Chinese Acad Sci, Guangzhou Inst Energy Convers, Guangdong Key Lab New & Renewable Energy Res & De, Key Lab Gas Hydrate, Guangzhou, Guangdong, Peoples R China
2.Qingdao Natl Lab Marine Sci & Technol, Lab Marine Mineral Resources, Qingdao, Peoples R China
3.Qingdao Inst Marine Geol, Key Lab Gas Hydrate, Minist Land & Resources, Qingdao, Peoples R China
First Author AffilicationGuangZhou Institute of Energy Conversion,Chinese Academy of Sciences
Recommended Citation
GB/T 7714
Liang, Shuai,Liang, Deqing,Wu, Nengyou,et al. Transient Translational and Rotational Water Defects in Gas Hydrates[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2017,121(33):17595-17602.
APA Liang, Shuai,Liang, Deqing,Wu, Nengyou,Yi, Lizhi,&Hu, Gaowei.(2017).Transient Translational and Rotational Water Defects in Gas Hydrates.JOURNAL OF PHYSICAL CHEMISTRY C,121(33),17595-17602.
MLA Liang, Shuai,et al."Transient Translational and Rotational Water Defects in Gas Hydrates".JOURNAL OF PHYSICAL CHEMISTRY C 121.33(2017):17595-17602.
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