Knowledge Management System Of Guangzhou Institute of Energy Conversion, CAS
| Molecular Dynamics Simulation of Methane Hydrate Dissociation Process in the Presence of Thermodynamic Inhibitor | |
| Alternative Title | 热力学抑制剂作用下甲烷水合物分解过程的分子动力学模拟 |
Wan Li-Hua1,2,3 ; Yan Ke-Feng1,3; Li Xiao-Sen1,3; Fan Shuan-Shi4
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| 2009-03-01 | |
| Source Publication | ACTA PHYSICO-CHIMICA SINICA
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| ISSN | 1000-6818 |
| Volume | 25Issue:3Pages:486-494 |
| Corresponding Author | lixs@ms.giec.ac.cn |
| Abstract | The dissociation of methane hydrate in the presence of ethylene glycol (11.45 mol.L-1) at 277.0 K was studied using canonical ensemble (NVT) molecular dynamics simulations. Results show that hydrate dissociation starts from the surface layer of the solid hydrate and then gradually expands to the internal layer. Thus, the solid structure gradually shrinks until it disappears. A distortion of the hydrate lattice structure occurs first and then the hydrate evolves from a fractured frame to a fractional fragment. Finally, water molecules in the hydrate construction exist in the liquid state. The inner dissociating layer is, additionally, coated by a liquid film formed from outer dissociated water molecules outside. This film inhibits the mass transfer performance of the inner molecules during the hydrate dissociation process. |
| Subtype | Article |
| Other Abstract | The dissociation of methane hydrate in the presence of ethylene glycol (11.45 mol.L-1) at 277.0 K was studied using canonical ensemble (NVT) molecular dynamics simulations. Results show that hydrate dissociation starts from the surface layer of the solid hydrate and then gradually expands to the internal layer. Thus, the solid structure gradually shrinks until it disappears. A distortion of the hydrate lattice structure occurs first and then the hydrate evolves from a fractured frame to a fractional fragment. Finally, water molecules in the hydrate construction exist in the liquid state. The inner dissociating layer is, additionally, coated by a liquid film formed from outer dissociated water molecules outside. This film inhibits the mass transfer performance of the inner molecules during the hydrate dissociation process. |
| Keyword | Gas Hydrate Molecular Dynamics Ethylene Glycol Solution Dissociation |
| WOS Headings | Science & Technology ; Physical Sciences |
| DOI | 10.3866/PKU.WHXB20090315 |
| WOS Subject Extended | Chemistry |
| URL | 查看原文 |
| WOS Keyword | ETHYLENE-GLYCOL ; CRYSTAL-STRUCTURE ; HEAT ; 2-AMINOETHANOL ; LIQUIDS |
| Indexed By | SCI |
| Language | 英语 |
| Funding Organization | 国家自然科学基金(20676133);国家高技术研究发展计划项目(2006AA05Z319);中国科学院重大科研装备项目(YZ200717);广东省自然科学基金(06020461) |
| WOS Subject | Chemistry, Physical |
| WOS ID | WOS:000264422200015 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.giec.ac.cn/handle/344007/3360 |
| Collection | 中国科学院广州能源研究所 |
| Affiliation | 1.Chinese Acad Sci, Ctr Gas Hydrate res, Guangzhou Inst Energy Convers, Guangzhou 510640, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Key Lab Renewable Energy & Gas Hydrate, Guangzhou 510640, Peoples R China 4.S China Univ Technol, Key Lab Enhanced Heat Transfer & Energy Conservat, Minist Educ, Guangzhou 510640, Peoples R China |
| Recommended Citation GB/T 7714 | Wan Li-Hua,Yan Ke-Feng,Li Xiao-Sen,et al. Molecular Dynamics Simulation of Methane Hydrate Dissociation Process in the Presence of Thermodynamic Inhibitor[J]. ACTA PHYSICO-CHIMICA SINICA,2009,25(3):486-494. |
| APA | Wan Li-Hua,Yan Ke-Feng,Li Xiao-Sen,&Fan Shuan-Shi.(2009).Molecular Dynamics Simulation of Methane Hydrate Dissociation Process in the Presence of Thermodynamic Inhibitor.ACTA PHYSICO-CHIMICA SINICA,25(3),486-494. |
| MLA | Wan Li-Hua,et al."Molecular Dynamics Simulation of Methane Hydrate Dissociation Process in the Presence of Thermodynamic Inhibitor".ACTA PHYSICO-CHIMICA SINICA 25.3(2009):486-494. |
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