First-principles investigation on the structural stability of methane and ethane clathrate hydrates

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 2011年以前论文发表（包括2011年）

	First-principles investigation on the structural stability of methane and ethane clathrate hydrates
	Xua, Luzhi 2; Wang, Xu 1; Liu, Liuxia 3; Yang, Minghui 4
刊名	COMPUTATIONAL AND THEORETICAL CHEMISTRY
	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.
学科主题	原子分子物理学
WOS标题词	Science & Technology ; Physical Sciences
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
内容类型	期刊论文
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.