| Molecular dynamics simulation for the binary mixtures of high pressure carbon dioxide and ionic liquids简 |
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| 引用本文： | 徐君臣,王松,喻文,徐琴琴,王伟彬,银建中.Molecular dynamics simulation for the binary mixtures of high pressure carbon dioxide and ionic liquids简[J].中国化学工程学报,2014,22(2):153-163. |
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| 作者姓名： | 徐君臣 王松 喻文 徐琴琴 王伟彬 银建中 |
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| 作者单位： | Key Laboratory of Advanced Process Control for Light Industry of Jiangnan University, Wuxi 214122, China |
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| 基金项目： | supported by the National Natural ScienceFoundation of China （20976026, 20976028） and the Natural Science Foundation of Liaoning Province （20102030, 20031072）. |
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| 摘 要： | Molecular dynamics simulation with an all-atom force field has been carded out on the two binary sys- tems of bmim]PF6]-CO2 and bmim]NO3]-CO2 to study the transport properties, volume expansion and micro- structures. It was found that addition of CO2 in the liquid phase can greatly decrease the viscosity of ionic liquids （ILs） and increase their diffusion coefficient obviously. Furthermore, the volume expansion of ionic liquids was found to increase with the increase of the mole fraction of CO2 in the liquid phase but less than 35% for the two simulated systems, which had a significant difference with CO2 expanded organic solvents. The main reason was that there were some void spaces inter and intra the molecules of ionic liquids. Finally, site to site radial distribution functions and corresponding number integrals were investigated and it was found that the change of microstructures of ILs bv addition CO2 had a great influence on the orooerties of ILs.
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| 关 键 词： | molecular dynamics simulation carbon dioxide ionic liquids diffusion microstructure |
| 收稿时间： | 2012-11-15 |
Molecular Dynamics Simulation for the Binary Mixtures of High Pressure Carbon Dioxide and Ionic Liquids |
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| XU Junchen,WANG Song,YU Wen,XU Qinqin,WANG Weibin and YIN Jianzhong.Molecular Dynamics Simulation for the Binary Mixtures of High Pressure Carbon Dioxide and Ionic Liquids[J].Chinese Journal of Chemical Engineering,2014,22(2):153-163. |
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| Authors: | XU Junchen WANG Song YU Wen XU Qinqin WANG Weibin and YIN Jianzhong |
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| Affiliation: | Key Laboratory of Advanced Process Control for Light Industry of Jiangnan University, Wuxi 214122, China |
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| Abstract: | Molecular dynamics simulation with an all-atom force field has been carried out on the two binary systems of bmim]PF6]-CO2 and bmim]NO3]-CO2 to study the transport properties, volume expansion and microstructures. It was found that addition of CO2 in the liquid phase can greatly decrease the viscosity of ionic liquids (ILs) and increase their diffusion coefficient obviously. Furthermore, the volume expansion of ionic liquids was found to increase with the increase of the mole fraction of CO2 in the liquid phase but less than 35% for the two simulated systems, which had a significant difference with CO2 expanded organic solvents. The main reason was that there were some void spaces inter and intra the molecules of ionic liquids. Finally, site to site radial distribution functions and corresponding number integrals were investigated and it was found that the change of microstructures of ILs by addition CO2 had a great influence on the properties of ILs. |
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| Keywords: | molecul~ dynamics simulation carbon dioxide ionic liquids diffusion microstructure |
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