Transient Translational and Rotational Water Defects in Gas Hydrates

CORC > 广州能源研究所 > 中国科学院广州能源研究所 > 中国科学院广州能源研究所

	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
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2017-08-24
卷号	121 期号:33 页码:17595-17602
文献子类	Article
英文摘要	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.
WOS关键词	TETRAHYDROFURAN CLATHRATE HYDRATE ; MOLECULAR-DYNAMICS SIMULATIONS ; HETEROGENEOUS CRYSTAL-GROWTH ; METHANE HYDRATE ; CARBON-DIOXIDE ; ICE ; HYDROGEN ; CO2 ; NUCLEATION ; MECHANISM
语种	英语
WOS记录号	WOS:000408598600007
资助机构	National Natural Science Foundation of China(41473063 ; CAS Program(KGZD-EW-301) ; Qingdao National Laboratory for Marine Science and Technology(QNLM2016ORP0207) ; 41474119)
内容类型	期刊论文
源URL	[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
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.