Molecular dynamics simulation of CO2 separation from integrated gasification combined cycle syngas via the hydrate formation

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	Molecular dynamics simulation of CO2 separation from integrated gasification combined cycle syngas via the hydrate formation
	Yan Ke-Feng; Li Xiao-Sen1 ; Chen Zhao-Yang ; Xu Chun-Gang
	2010-06-01
发表期刊	ACTA PHYSICA SINICA
卷号	59 期号:6 页码:4313-4321
摘要	Molecular dynamics (MD) simulation is used to study the microscopic mechanism of CO2 separation from integrated gasification combined cycle (IGCC) syngas (CO2/H-2) via the hydrate formation The stable structures and microscopic properties of CO2 hydrate, H-2 hydrate, and CO2/H-2 hydrate from one stage separation for IGCC syngas are investigated systematically. The binding energy for loading the hydrate structure with the guest molecules, Delta E-n was analyzed It was shown that the binding between CO2 and water is more stable than that between H-2 and water That is, CO2 can more easily form the hydrate Therefore. CO2 in the CO2/H-2 gas mixture more easily transfers into the hydrate phase. Based on this, CO2 can be separated from the IGCC syngas. The binding energy for loading the single cavity with the guest molecules, Delta E-GH, was analyzed It was found that the gas mixture can form structure I (SI) hydrate, in which CO2 molecules preferably occupy the big cavity and then occupy the small cavity, and H-2 molecules only occupy the small cavity. The simulation was carried out at pressure of 8.5 MPa and temperature of 273.7 K for the stable structure of the CO2/H-2, hydrate in one stage separation for IGCC syngas From the Delta E-n and Delta E-GH of the systems with H-2 single and double occupancy in the small cavity, it is concluded that the configurations with the single occupancy is most stable. The stable structure of the hydrate in one stage separation is attained by MD. It provides a theoretical evidence Of CO2 separation for formation hydrate in IGCC syngas.
文章类型	Article
关键词	Separation By Forming Hydrate Molecular Dynamics Simulation Integrated Gasification Combined Cycle Syngas Co2 Separation
WOS标题词	Science & Technology ; Physical Sciences
研究领域[WOS]	Physics
关键词[WOS]	METAL-ORGANIC FRAMEWORKS ; CARBON-DIOXIDE ; CLATHRATE HYDRATE ; METHANE HYDRATE ; HYDROGEN ; STORAGE ; GAS ; DIFFRACTION ; NITROGEN ; DESIGN
收录类别	SCI
语种	英语
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:000278672300100
引用统计	被引频次：5[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/344007/10331
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 Renewable Energy & Nat Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China 2.Chinese Acad Sci, Guangzhou Ctr Gas Hydrate Res, Guangzhou 510640, Guangdong, Peoples R China
推荐引用方式 GB/T 7714	Yan Ke-Feng,Li Xiao-Sen,Chen Zhao-Yang,et al. Molecular dynamics simulation of CO2 separation from integrated gasification combined cycle syngas via the hydrate formation[J]. ACTA PHYSICA SINICA,2010,59(6):4313-4321.
APA	Yan Ke-Feng,Li Xiao-Sen,Chen Zhao-Yang,&Xu Chun-Gang.(2010).Molecular dynamics simulation of CO2 separation from integrated gasification combined cycle syngas via the hydrate formation.ACTA PHYSICA SINICA,59(6),4313-4321.
MLA	Yan Ke-Feng,et al."Molecular dynamics simulation of CO2 separation from integrated gasification combined cycle syngas via the hydrate formation".ACTA PHYSICA SINICA 59.6(2010):4313-4321.