Molecular dynamics simulations of carbon dioxide hydrate growth in electrolyte solutions of NaCl and MgCl2
文献类型：期刊论文
| 作者 | Yi, Lizhi1,2; Liang, Deqing1 ; Zhou, Xuebing1,2; Li, Dongliang1; Wang, Jianwei3
|
| 刊名 | molecular physics
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：广州能源研究所
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