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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
Source PublicationACTA PHYSICA SINICA
Volume59Issue:6Pages:4313-4321
AbstractMolecular 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.
SubtypeArticle
KeywordSeparation By Forming Hydrate Molecular Dynamics Simulation Integrated Gasification Combined Cycle Syngas Co2 Separation
WOS HeadingsScience & Technology ; Physical Sciences
WOS Subject ExtendedPhysics
WOS KeywordMETAL-ORGANIC FRAMEWORKS ; CARBON-DIOXIDE ; CLATHRATE HYDRATE ; METHANE HYDRATE ; HYDROGEN ; STORAGE ; GAS ; DIFFRACTION ; NITROGEN ; DESIGN
Indexed BySCI
Language英语
WOS SubjectPhysics, Multidisciplinary
WOS IDWOS:000278672300100
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.giec.ac.cn/handle/344007/10331
Collection中国科学院广州能源研究所
Affiliation1.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
Recommended Citation
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.
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