| 胍盐离子液体捕获CO2温室气体的机理 |
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| 引用本文： | 刘和秀,;满瑞林,;郑柏树,;汪朝旭,;易平贵.胍盐离子液体捕获CO2温室气体的机理[J].化学物理学报(中文版),2014,27(2):144-148. |
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| 作者姓名： | 刘和秀 ;满瑞林 ;郑柏树 ;汪朝旭 ;易平贵 |
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| 作者单位： | [1]中南大学化学化工学院,长沙410083; [2]湖南科技大学化学化工学院理论化学与分子模拟省部共建教育部重点实验室,湘潭411201 |
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| 基金项目： | ACKNOWLEDGMENTS This work was supported by the Open Project Program of Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan University of Science and Technology, China （No.E21104）, the National Natural Science Foundation of China （No.21201062 and No.21172066）, and the International Cooperation Project （No.2013DFG60060）. |
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| 摘 要： | 通过量子力学与分子动力学对胍盐离子液体的模拟表明，胍阳离子与氯负离子之间存在较强的相互作用，其相互作用能约为-109．216kcal／m01．从能量与几何分布可见，两种空间分布方式中最稳定构象为Middle作用模式．径向分布函数也验证了这一结论．C02含量的不断增加并没有对离子液体的结构产生影响，而是被离子液体的空腔捕获．
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| 关 键 词： | 离子液体 量子化学计算 分子力学模拟 相互作用能 径向分布 |
| 收稿时间： | 2013-09-24 |
Insight into Capture of Greenhouse Gas (CO2) based on Guanidinium Ionic Liquids (cited: 1) |
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| He-xiu Liu,Rui-lin Man,Bai-shu Zheng,Zhao-xu Wang,Ping-gui Yi.Insight into Capture of Greenhouse Gas (CO2) based on Guanidinium Ionic Liquids (cited: 1)[J].化学物理学报(中文版),2014,27(2):144-148. |
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| Authors: | He-xiu Liu Rui-lin Man Bai-shu Zheng Zhao-xu Wang Ping-gui Yi |
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| Institution: | He-xiu Liu, Rui-lin Man, Bai-shu Zheng, Zhao-xu Wang, Ping-gui Yi(a. School of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China 2. Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan University of Science and Technology, Xiangtan 411201, China) |
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| Abstract: | Quantum mechanics and molecular dynamics are used to simulate guanidinium ionic liquids. Results show that the stronger interaction exists between guanidine cation and chlorine anion with interaction energy about 109.216 kcal/mol. There are two types of spatial distribution for the title system： middle and top. Middle mode is a more stable conformation according to energy and geometric distribution. It is also verified by radial distribution function. The continuous increase of carbon dioxide （CO2） does not affect the structure of ionic liquids, but CO2 molecules are always captured by the cavity of ionic liquids. |
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| Keywords: | Ionic liquids Quantum chemical calculation Molecular dynamics simulation Interaction energy Radial distribution |
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