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Molecular dynamics simulations for the growth of CH4-CO2 mixed hydrate
Yi, Lizhi1,2,3; Liang, Deqing1,2; Zhou, Xuebing1,2,3; Li, Dongliang1,2
2014-11-01
Source PublicationJOURNAL OF ENERGY CHEMISTRY
Volume23Issue:6Pages:747-754
AbstractMolecular dynamics simulations are performed to study the growth mechanism of CH4-CO2 mixed hydrate in (CO2)-C-x = 75%, (CO2)-C-x = 50%, and (CO2)-C-x = 25% systems at T = 250 K, 255 K and 260 K, respectively. Our simulation results show that the growth rate of CH4-CO2 mixed hydrate increases as the CO2 concentration in the initial solution phase increases and the temperature decreases. Via hydrate formation, the composition of CO2 in hydrate phase is higher than that in initial solution phase and the encaging capacity of CO2 in hydrates increases with the decrease in temperature. By analysis of the cage occupancy ratio of CH4 molecules and CO2 molecules in large cages to small cages, we find that CO2 molecules are preferably encaged into the large cages of the hydrate crystal as compared with CH4 molecules. Interestingly, CH4 molecules and CO2 molecules frequently replace with each other in some particular cage sites adjacent to hydrate/solution interface during the crystal growth process. These two species of guest molecules eventually act to stabilize the newly formed hydrates, with CO2 molecules occupying large cages and CH4 molecules occupying small cages in hydrate.
SubtypeArticle
KeywordMolecular Dynamics Simulations Methane-carbon Dioxide Mixed Hydrate Growth Clathrate
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1016/S2095-4956(14)60208-4
WOS Subject ExtendedChemistry ; Energy & Fuels ; Engineering
WOS KeywordMETHANE HYDRATE ; CARBON-DIOXIDE ; POTENTIAL FUNCTIONS ; CLATHRATE HYDRATE ; CRYSTAL-STRUCTURE ; NATURAL-GAS ; CO2 HYDRATE ; SYSTEM ; PHASE ; REPLACEMENT
Indexed BySCI
Language英语
WOS SubjectChemistry, Applied ; Chemistry, Physical ; Energy & Fuels ; Engineering, Chemical
WOS IDWOS:000346331100010
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Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.giec.ac.cn/handle/344007/10702
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 & Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China
2.Chinese Acad Sci, Guangzhou Inst Energy Convers, Guangzhou Ctr Gas Hydrate Res, Guangzhou 510640, Guangdong, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
First Author AffilicationGuangZhou Institute of Energy Conversion,Chinese Academy of Sciences
Recommended Citation
GB/T 7714
Yi, Lizhi,Liang, Deqing,Zhou, Xuebing,et al. Molecular dynamics simulations for the growth of CH4-CO2 mixed hydrate[J]. JOURNAL OF ENERGY CHEMISTRY,2014,23(6):747-754.
APA Yi, Lizhi,Liang, Deqing,Zhou, Xuebing,&Li, Dongliang.(2014).Molecular dynamics simulations for the growth of CH4-CO2 mixed hydrate.JOURNAL OF ENERGY CHEMISTRY,23(6),747-754.
MLA Yi, Lizhi,et al."Molecular dynamics simulations for the growth of CH4-CO2 mixed hydrate".JOURNAL OF ENERGY CHEMISTRY 23.6(2014):747-754.
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