Molecular dynamics study of CH4-CO2 mixed hydrate dissociation

doi:10.1002/apj.1919

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	Molecular dynamics study of CH4-CO2 mixed hydrate dissociation
	Yi, Lizhi 1,2; Liang, Deqing1,2 ; Liang, Shuai 1,2; Zhou, Xuebing 1,2
	2015-11-01
发表期刊	ASIA-PACIFIC JOURNAL OF CHEMICAL ENGINEERING
卷号	10 期号:6 页码:823-832
摘要	Molecular dynamics simulations are performed to study the dissociation process of CH4-CO2 mixed hydrate with different gas composition at P = 5 MPa and T = 275 K, 280 K, and 285 K. Our simulation results show that the concentration of CO2 in 51262 cages greatly influences the structural stability of CH4-CO2 mixed hydrate, and the CH4-CO2 mixed hydrate with theta co2 = 75% is more stable compared to theta co2 = 50%, 25% L, 25% S counterparts. The dissociation rate of CH4-CO2 mixed hydrate strongly depends on the temperature used, with higher dissociation rates at higher temperatures. Moreover, we find that the dissociation of CH4-CO2 mixed hydrate is not strictly layer by layer. The released CH4 and CO2 molecules can reoccupy the incomplete cages near the interface, emphasizing the stochastic nature of the dissociation processes. Structural defects consisted of CH4 and CO2 molecules co-occupied in a cage are also observed. (C) 2015 Curtin University of Technology and John Wiley & Sons, Ltd.
文章类型	Article
关键词	Ch4-co2 Mixed Hydrate Dissociation Molecular Dynamics Simulations Clathrate
WOS标题词	Science & Technology ; Technology
DOI	10.1002/apj.1919
研究领域[WOS]	Engineering
关键词[WOS]	METHANE HYDRATE ; CARBON-DIOXIDE ; POTENTIAL FUNCTIONS ; CH4 HYDRATE ; CO2 HYDRATE ; SIMULATIONS ; WATER ; REPLACEMENT ; SYSTEM ; GROWTH
收录类别	SCI
语种	英语
WOS类目	Engineering, Chemical
WOS记录号	WOS:000368134600003
引用统计	被引频次：7[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.giec.ac.cn/handle/344007/10949
专题	中国科学院广州能源研究所
作者单位	1.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China 2.Chinese Acad Sci, Guangzhou Ctr Gas Hydrate Res, Guangzhou 510640, Guangdong, Peoples R China
第一作者单位	中国科学院广州能源研究所
推荐引用方式 GB/T 7714	Yi, Lizhi,Liang, Deqing,Liang, Shuai,et al. Molecular dynamics study of CH4-CO2 mixed hydrate dissociation[J]. ASIA-PACIFIC JOURNAL OF CHEMICAL ENGINEERING,2015,10(6):823-832.
APA	Yi, Lizhi,Liang, Deqing,Liang, Shuai,&Zhou, Xuebing.(2015).Molecular dynamics study of CH4-CO2 mixed hydrate dissociation.ASIA-PACIFIC JOURNAL OF CHEMICAL ENGINEERING,10(6),823-832.
MLA	Yi, Lizhi,et al."Molecular dynamics study of CH4-CO2 mixed hydrate dissociation".ASIA-PACIFIC JOURNAL OF CHEMICAL ENGINEERING 10.6(2015):823-832.