Transient Translational and Rotational Water Defects in Gas Hydrates

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	Transient Translational and Rotational Water Defects in Gas Hydrates
	Liang, Shuai 1,2,3; Liang, Deqing1 ; Wu, Nengyou2,3 ; Yi, Lizhi 1; Hu, Gaowei 2,3
	2017-08-24
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY C
卷号	121 期号:33 页码:17595-17602
摘要	We 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.
文章类型	Article
WOS标题词	Science & Technology ; Physical Sciences ; Technology
研究领域[WOS]	Chemistry ; Science & Technology - Other Topics ; Materials Science
关键词[WOS]	TETRAHYDROFURAN CLATHRATE HYDRATE ; MOLECULAR-DYNAMICS SIMULATIONS ; HETEROGENEOUS CRYSTAL-GROWTH ; METHANE HYDRATE ; CARBON-DIOXIDE ; ICE ; HYDROGEN ; CO2 ; NUCLEATION ; MECHANISM
收录类别	SCI
语种	英语
项目资助者	National Natural Science Foundation of China(41473063 ; CAS Program(KGZD-EW-301) ; Qingdao National Laboratory for Marine Science and Technology(QNLM2016ORP0207) ; 41474119)
WOS类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:000408598600007
引用统计	被引频次：9[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.giec.ac.cn/handle/344007/15763
专题	中国科学院广州能源研究所
作者单位	1.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
第一作者单位	中国科学院广州能源研究所
推荐引用方式 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.