| SO2／离子液体体系热力学性质的分子动力学模拟 |
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| 引用本文： | 王松,徐君臣,银建中.SO2／离子液体体系热力学性质的分子动力学模拟[J].当代化工,2012(10):1090-1093. |
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| 作者姓名： | 王松 徐君臣 银建中 |
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| 作者单位： | 大连理工大学 化工机械学院, 辽宁 大连 116024 |
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| 摘 要： | 为研究SO2对咪唑类普通离子液体输运特性、体积的影响，本文通过分子动力学方法模拟了293．15K时，常压下bmim]PFs]和bmim]BF4]与soz的？昆合物。结果表明，咪唑类普通离子液体的扩散系数随气体溶质摩尔分数的增加而增大，粘度则相应减小。吸收SO2对离子液体体积的影响极小。混合物摩尔体积随SO2摩尔分数增加呈直线下降。
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| 关 键 词： | 分子动力学模拟 二氧化硫 离子液体 输运性质 体积膨胀 |
Molecular Dynamics Simulation of Thermodynamics Properties of SO2/Ionic Liquid Systems |
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| WANG Song,XU Jun-chen,YIN Jian-zhong.Molecular Dynamics Simulation of Thermodynamics Properties of SO2/Ionic Liquid Systems[J].Contemporary Chemical Industry,2012(10):1090-1093. |
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| Authors: | WANG Song XU Jun-chen YIN Jian-zhong |
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| Affiliation: | (Dalian University of Technology,Liaoning Dalian 116024,China) |
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| Abstract: | In order to study the effect of SO2 on transport properties and volume of imidazolium-based common ionic liquids, molecular dynamics simulation of bmim]PF6]/SO2 and bmim]BF4]/SO2 mixtures was carried out at 293.15 K under atmospheric pressure. The results show that the diffusion coefficient of the imidazolium-based common ionic liquids increases with the increase of SO2 mole fraction, while the viscosity is reduced accordingly; The volume of ionic liquids changes very little after the absorption of gas solute in ionic liquids~ The molar volume of two types of mixtures decreases linearly with the increase of SO2 mole fraction. |
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| Keywords: | Molecular dynamics simulation Sulfur dioxide Ionic liquids Transport properties Volume expansion |
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