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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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
Volume120Issue:30Pages:16298-16304
AbstractGas 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.
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1021/acs.jpcc.6b03111
WOS Subject ExtendedChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordCARBON-DIOXIDE HYDRATE ; CLATHRATE HYDRATE ; METHANE HYDRATE ; IN-SITU ; DYNAMICS SIMULATIONS ; WATER ; REPLACEMENT ; HYDROGEN ; GROWTH ; ENERGY
Indexed BySCI
Language英语
Funding OrganizationNational Natural Science Foundation of China(41473063 ; CAS Program(KGZD-EW-301) ; 41474119)
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000381236100004
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.giec.ac.cn/handle/344007/11837
Collection中国科学院广州能源研究所
Affiliation1.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
First Author AffilicationGuangZhou Institute of Energy Conversion,Chinese Academy of Sciences
Recommended Citation
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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