Knowledge Management System Of Guangzhou Institute of Energy Conversion, CAS
| Molecular dynamics simulations of the mechanisms of thermal conduction in methane hydrates | |
| Wan LiHua; Liang DeQing; Wu NengYou; Guan JinAn | |
| 2012 | |
| Source Publication | SCIENCE CHINA-CHEMISTRY
 |
| Volume | 55Issue:1Pages:167-174 |
| Abstract | The thermal conductivity of methane hydrate is an important physical parameter affecting the processes of methane hydrate exploration, mining, gas hydrate storage and transportation as well as other applications. Equilibrium molecular dynamics simulations and the Green-Kubo method have been employed for systems from fully occupied to vacant occupied sI methane hydrate in order to estimate their thermal conductivity. The estimations were carried out at temperatures from 203.15 to 263.15 K and at pressures from 3 to 100 MPa. Potential models selected for water were TIP4P, TIP4P-Ew, TIP4P/2005, TIP4P-FQ and TIP4P/Ice. The effects of varying the ratio of the host and guest molecules and the external thermobaric conditions on the thermal conductivity of methane hydrate were studied. The results indicated that the thermal conductivity of methane hydrate is essentially determined by the cage framework which constitutes the hydrate lattice and the cage framework has only slightly higher thermal conductivity in the presence of the guest molecules. Inclusion of more guest molecules in the cage improves the thermal conductivity of methane hydrate. It is also revealed that the thermal conductivity of the sI hydrate shows a similar variation with temperature. Pressure also has an effect on the thermal conductivity, particularly at higher pressures. As the pressure increases, slightly higher thermal conductivities result. Changes in density have little impact on the thermal conductivity of methane hydrate. |
| Subtype | Article |
| Keyword | Methane Hydrate Thermal Conductivity Molecular Dynamics Simulation |
| WOS Headings | Science & Technology ; Physical Sciences |
| DOI | 10.1007/s11426-011-4473-x |
| WOS Subject Extended | Chemistry |
| WOS Keyword | CLATHRATE HYDRATE ; POTENTIAL FUNCTIONS ; LIQUID WATER ; MODEL ; ICE ; SPECTROSCOPY |
| Indexed By | SCI |
| Language | 英语 |
| WOS Subject | Chemistry, Multidisciplinary |
| WOS ID | WOS:000298968200023 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.giec.ac.cn/handle/344007/10560 |
| Collection | 中国科学院广州能源研究所 |
| Affiliation | Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Renewable Energy & Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China |
| Recommended Citation GB/T 7714 | Wan LiHua,Liang DeQing,Wu NengYou,et al. Molecular dynamics simulations of the mechanisms of thermal conduction in methane hydrates[J]. SCIENCE CHINA-CHEMISTRY,2012,55(1):167-174. |
| APA | Wan LiHua,Liang DeQing,Wu NengYou,&Guan JinAn.(2012).Molecular dynamics simulations of the mechanisms of thermal conduction in methane hydrates.SCIENCE CHINA-CHEMISTRY,55(1),167-174. |
| MLA | Wan LiHua,et al."Molecular dynamics simulations of the mechanisms of thermal conduction in methane hydrates".SCIENCE CHINA-CHEMISTRY 55.1(2012):167-174. |
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