First-principles investigation on the structural stability of methane and ethane clathrate hydrates
文献类型：期刊论文
| 作者 | Xua, Luzhi2; Wang, Xu1; Liu, Liuxia3; Yang, Minghui4 |
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2011-12-15 |
| 卷号 | 977期号:1-3页码:209-212 |
| 关键词 | Methane hydrate Ethane hydrate Density functional theory calculations Structural stability Tetrahydrofuran hydrate |
| 产权排序 | 第四 |
| 英文摘要 | Clathrate hydrates are characterized by their hydrogen-bond linked cavities that can encapsulate guest molecules. First-principles calculations were performed in this study to compare the prototypical structures of methane and ethane hydrates. The relative stability of singly and doubly occupied structures was studied in terms of their structural variations and binding energies. The preferred structures under various gaseous components (methane, ethane, and their mixture) were identified and compared with experimental evidences. The influence of tetrahydrofuran (THF) on the formation of methane and ethane hydrates was rationalized from computations on the methane-ethane-THF-hydrate systems. (C) 2011 Elsevier B.V. All rights reserved. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 学科主题 | 原子分子物理学 |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | MOLECULAR-DYNAMICS SIMULATIONS ; HETEROGENEOUS CRYSTAL-GROWTH ; AUXILIARY BASIS-SETS ; GAS HYDRATE ; THERMODYNAMIC STABILITY ; HYDROGEN-STORAGE ; GUEST MOLECULES ; PLUS WATER ; AB-INITIO ; TRANSITION |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000297835300031 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/1931]  |
| 专题 | 武汉物理与数学研究所_2011年以前论文发表（包括2011年） |
| 作者单位 | 1.SW Petr Univ, Sch Mat Sci & Engn, Chengdu 610500, Peoples R China 2.SW Petr Univ, Sch Petr Engn, Chengdu 610500, Peoples R China 3.China W Normal Univ, Coll Chem & Chem Engn, Nanchong 637002, Peoples R China 4.Chinese Acad Sci, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xua, Luzhi,Wang, Xu,Liu, Liuxia,et al. First-principles investigation on the structural stability of methane and ethane clathrate hydrates[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2011,977(1-3):209-212. |
| APA | Xua, Luzhi,Wang, Xu,Liu, Liuxia,&Yang, Minghui.(2011).First-principles investigation on the structural stability of methane and ethane clathrate hydrates.COMPUTATIONAL AND THEORETICAL CHEMISTRY,977(1-3),209-212. |
| MLA | Xua, Luzhi,et al."First-principles investigation on the structural stability of methane and ethane clathrate hydrates".COMPUTATIONAL AND THEORETICAL CHEMISTRY 977.1-3(2011):209-212. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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