Molecular dynamics simulations of the mechanisms of thermal conduction in methane hydrates
文献类型：期刊论文
| 作者 | Wan LiHua; Liang DeQing; Wu NengYou; Guan JinAn |
| 刊名 | science china-chemistry
 |
| 出版日期 | 2012 |
| 卷号 | 55期号:1页码:167-174 |
| 关键词 | methane hydrate thermal conductivity molecular dynamics simulation |
| 英文摘要 | 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | clathrate hydrate ; potential functions ; liquid water ; model ; ice ; spectroscopy |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000298968200023 |
| 源URL | [http://ir.giec.ac.cn/handle/344007/10560]  |
| 专题 | 中国科学院广州能源研究所 |
| 作者单位 | Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Renewable Energy & Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：广州能源研究所
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