Molecular dynamics simulations for the growth of CH_4-CO_2 mixed hydrate

GIEC OpenIR

	Molecular dynamics simulations for the growth of CH_4-CO_2 mixed hydrate
	Yi Lizhi; Liang Deqing; Zhou Xuebing; Li Dongliang
	2014
发表期刊	Journal of Energy Chemistry
ISSN	2095-4956
卷号	23 期号:6 页码:747
摘要	Molecular 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.
语种	英语
文献类型	期刊论文
条目标识符	http://ir.giec.ac.cn/handle/344007/22118
专题	中国科学院广州能源研究所
作者单位	中国科学院广州能源研究所
第一作者单位	中国科学院广州能源研究所
推荐引用方式 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.