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Molecular dynamics simulations for the growth of CH_4-CO_2 mixed hydrate
Yi Lizhi; Liang Deqing; Zhou Xuebing; Li Dongliang
2014
Source PublicationJournal of Energy Chemistry
ISSN2095-4956
Volume23Issue:6Pages:747
AbstractMolecular dynamics simulations are performed to study the growth mechanism of CH 4 -CO 2 mixed hydrate in x CO 2 = 75%, x CO 2 = 50%, and x CO 2 = 25% systems at T = 250 K, 255 K and 260 K, respectively. Our simulation results show that the growth rate of CH 4 -CO 2 mixed hydrate increases as the CO 2 concentration in the initial solution phase increases and the temperature decreases. Via hydrate formation, the composition of CO 2 in hydrate phase is higher than that in initial solution phase and the encaging capacity of CO 2 in hydrates increases with the decrease in temperature. By analysis of the cage occupancy ratio of CH 4 molecules and CO 2 molecules in large cages to small cages, we find that CO 2 molecules are preferably encaged into the large cages of the hydrate crystal as compared with CH 4 molecules. Interestingly, CH 4 molecules and CO 2 molecules frequently replace with each other in some particular cage sites adjacent to hydrate 2 molecules occupying large cages and CH 4 molecules occupying small cages in hydrate.
Language英语
Document Type期刊论文
Identifierhttp://ir.giec.ac.cn/handle/344007/22118
Collection中国科学院广州能源研究所
Affiliation中国科学院广州能源研究所
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 CH_4-CO_2 mixed hydrate[J]. Journal of Energy Chemistry,2014,23(6):747.
APA Yi Lizhi,Liang Deqing,Zhou Xuebing,&Li Dongliang.(2014).Molecular dynamics simulations for the growth of CH_4-CO_2 mixed hydrate.Journal of Energy Chemistry,23(6),747.
MLA Yi Lizhi,et al."Molecular dynamics simulations for the growth of CH_4-CO_2 mixed hydrate".Journal of Energy Chemistry 23.6(2014):747.
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