Knowledge Management System Of Guangzhou Institute of Energy Conversion, CAS
| Molecular Mechanisms of Gas Diffusion in CO2 Hydrates | |
Liang, Shuai1; Liang, Deqing1 ; Wu, Nengyou2,3; Yi, Lizhi1; Hu, Gaowei2,3
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| 2016-08-04 | |
| Source Publication | JOURNAL OF PHYSICAL CHEMISTRY C
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| Volume | 120Issue:30Pages:16298-16304 |
| Abstract | 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. |
| Subtype | Article |
| WOS Headings | Science & Technology ; Physical Sciences ; Technology |
| DOI | 10.1021/acs.jpcc.6b03111 |
| WOS Subject Extended | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| WOS Keyword | CARBON-DIOXIDE HYDRATE ; CLATHRATE HYDRATE ; METHANE HYDRATE ; IN-SITU ; DYNAMICS SIMULATIONS ; WATER ; REPLACEMENT ; HYDROGEN ; GROWTH ; ENERGY |
| Indexed By | SCI |
| Language | 英语 |
| Funding Organization | National Natural Science Foundation of China(41473063 ; CAS Program(KGZD-EW-301) ; 41474119) |
| WOS Subject | Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
| WOS ID | WOS:000381236100004 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.giec.ac.cn/handle/344007/11837 |
| Collection | 中国科学院广州能源研究所 |
| Affiliation | 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 |
| First Author Affilication | GuangZhou 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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