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Molecular Mechanisms of Gas Diffusion in CO2 Hydrates
Liang, Shuai1; Liang, Deqing1; Wu, Nengyou2,3; Yi, Lizhi1; Hu, Gaowei2,3
2016-08-04
发表期刊JOURNAL OF PHYSICAL CHEMISTRY C
卷号120期号:30页码:16298-16304
摘要Gas diffusion is considered a rate-limiting step in the formation of gas hydrates, yet its molecular 'mechanisms remain unclear. In this work, we present the molecular mechanisms of the CO2 cage-to-cage transport in gas hydrates, as directly observed from molecular dynamics simulations performed at elevated temperatures. We found that at least one water vacancy is required for the CO2 molecules to pass through five-membered water rings, while only the distortion of the local ring structure is required for the CO2 molecules to pass through the six-membered water rings. We used the transition-state theory to estimate the relevant kinetic parameters associated with the CO2 diffusion in gas hydrates. The calculated free energy of activation is about 44 +/- 6 kJ/mol, and the diffusion coefficient is in the range of 1.0 X 10-(16) similar to 2.0 x 10(-14) m(2)/s, for the CO2 diffusion at 270 K, in close agreement with previous experiments. This work suggests that the presence of empty cages is crucial for the CO2 cage-to-cage transport in gas, hydrates.
文章类型Article
WOS标题词Science & Technology ; Physical Sciences ; Technology
资助者National Natural Science Foundation of China(41473063 ; CAS Program(KGZD-EW-301) ; 41474119) ; National Natural Science Foundation of China(41473063 ; CAS Program(KGZD-EW-301) ; 41474119)
DOI10.1021/acs.jpcc.6b03111
研究领域[WOS]Chemistry ; Science & Technology - Other Topics ; Materials Science
关键词[WOS]CARBON-DIOXIDE HYDRATE ; CLATHRATE HYDRATE ; METHANE HYDRATE ; IN-SITU ; DYNAMICS SIMULATIONS ; WATER ; REPLACEMENT ; HYDROGEN ; GROWTH ; ENERGY
收录类别SCI
语种英语
资助者National Natural Science Foundation of China(41473063 ; CAS Program(KGZD-EW-301) ; 41474119) ; National Natural Science Foundation of China(41473063 ; CAS Program(KGZD-EW-301) ; 41474119)
WOS类目Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号WOS:000381236100004
引用统计
文献类型期刊论文
条目标识符http://ir.giec.ac.cn/handle/344007/11837
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, Key Lab Gas Hydrate, Guangdong Key Lab New & Renewable Energy Res & De, Guangzhou 510640, Guangdong, Peoples R China
2.Qingdao Natl Lab Marine Sci & Technol, Lab Marine Mineral Resources, Qingdao 266071, Peoples R China
3.Qingdao Inst Marine Geol, Minist Land & Resources, Key Lab Gas Hydrate, Qingdao 266071, Peoples R China
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GB/T 7714
Liang, Shuai,Liang, Deqing,Wu, Nengyou,et al. Molecular Mechanisms of Gas Diffusion in CO2 Hydrates[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2016,120(30):16298-16304.
APA Liang, Shuai,Liang, Deqing,Wu, Nengyou,Yi, Lizhi,&Hu, Gaowei.(2016).Molecular Mechanisms of Gas Diffusion in CO2 Hydrates.JOURNAL OF PHYSICAL CHEMISTRY C,120(30),16298-16304.
MLA Liang, Shuai,et al."Molecular Mechanisms of Gas Diffusion in CO2 Hydrates".JOURNAL OF PHYSICAL CHEMISTRY C 120.30(2016):16298-16304.
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