Molecular dynamics simulations of carbon dioxide hydrate growth in electrolyte solutions of NaCl and MgCl2

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	Molecular dynamics simulations of carbon dioxide hydrate growth in electrolyte solutions of NaCl and MgCl2
	Yi, Lizhi 1,2; Liang, Deqing1 ; Zhou, Xuebing 1,2; Li, Dongliang1 ; Wang, Jianwei 3
刊名	molecular physics
	2014-12-17
卷号	112 期号:24 页码:3127-3137
关键词	CO2 hydrate molecular dynamics simulation MgCl2 crystal growth NaCl
英文摘要	molecular dynamics simulations are performed to study the growth of carbon dioxide (co2) hydrate in electrolyte solutions of nacl and mgcl2. the kinetic behaviour of the hydrate growth is examined in terms of cage content, density profile, and mobility of ions and water molecules, and how these properties are influenced by added nacl and mgcl2. our simulation results show that both nacl and mgcl2 inhibit the co2 hydrate growth. with a same mole concentration or ion density, mgcl2 exhibits stronger inhibition on the growth of co2 hydrate than nacl does. the growth rate of the co2 hydrate in nacl and mgcl2 solutions decreases slightly with increasing pressure. during the simulations, the na+, mg2+, and cl- ions are mostly excluded by the growing interface front. we find that these ions decrease the mobility of their surrounding water molecules, and thus reduce the opportunity for these water molecules to form cage-like clusters toward hydrate formation. we also note that during the growth processes, several 5(12)6(3) cages appear at the hydrate/solution interface, although they are finally transformed to tetrakaidecahedral (5(12)6(2)) cages. structural defects consisting of one water molecule trapped in a cage with its hydrogen atoms being attracted by two cl- ions have also been observed.
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, atomic, molecular & chemical
研究领域[WOS]	physics
关键词[WOS]	heterogeneous crystal-growth ; methane hydrate ; co2 hydrate ; computer-simulations ; clathrate hydrate ; liquid water ; monte-carlo ; nucleation ; size ; mechanism
收录类别	SCI
语种	英语
WOS记录号	WOS:000345832300003
内容类型	期刊论文
源URL	[http://ir.giec.ac.cn/handle/344007/10723]
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, Guangdong, Peoples R China 2.Univ Chinese Acad Sci, Beijing, Peoples R China 3.Louisiana State Univ, Dept Geol & Geophys, Baton Rouge, LA 70803 USA
推荐引用方式 GB/T 7714	Yi, Lizhi,Liang, Deqing,Zhou, Xuebing,et al. Molecular dynamics simulations of carbon dioxide hydrate growth in electrolyte solutions of NaCl and MgCl2[J]. molecular physics,2014,112(24):3127-3137.
APA	Yi, Lizhi,Liang, Deqing,Zhou, Xuebing,Li, Dongliang,&Wang, Jianwei.(2014).Molecular dynamics simulations of carbon dioxide hydrate growth in electrolyte solutions of NaCl and MgCl2.molecular physics,112(24),3127-3137.
MLA	Yi, Lizhi,et al."Molecular dynamics simulations of carbon dioxide hydrate growth in electrolyte solutions of NaCl and MgCl2".molecular physics 112.24(2014):3127-3137.