中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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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