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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
发表期刊JOURNAL OF ENERGY CHEMISTRY
卷号23期号:6页码:747-754
摘要Molecular 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.
文章类型Article
关键词Molecular Dynamics Simulations Methane-carbon Dioxide Mixed Hydrate Growth Clathrate
WOS标题词Science & Technology ; Physical Sciences ; Technology
DOI10.1016/S2095-4956(14)60208-4
研究领域[WOS]Chemistry ; Energy & Fuels ; Engineering
关键词[WOS]METHANE HYDRATE ; CARBON-DIOXIDE ; POTENTIAL FUNCTIONS ; CLATHRATE HYDRATE ; CRYSTAL-STRUCTURE ; NATURAL-GAS ; CO2 HYDRATE ; SYSTEM ; PHASE ; REPLACEMENT
收录类别SCI
语种英语
WOS类目Chemistry, Applied ; Chemistry, Physical ; Energy & Fuels ; Engineering, Chemical
WOS记录号WOS:000346331100010
引用统计
被引频次:8[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/344007/10702
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 & 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
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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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