中文摘要：

有一个所有原子力量领域的分子的动力学模拟在二个二进制系统上被执行了[bmim ][PF6 ]-CO2 并且[bmim ][NO3 ] 学习运输性质，卷扩大和微观结构的 -CO2。在液体阶段罐头的 CO2 的增加极大地减少，这被发现离子的液体(IL ) 和增加的粘性他们的散开系数显然。而且，离子的液体的体积扩大被发现随液体阶段的 CO2 的鼹鼠部分的增加增加，但是不到 35% 为二模仿了系统，它与 CO2 有重要差别扩展器官的溶剂。主要原因是有内部的一些空空格和 intra 离子的液体的分子。最后，地点到地点光线的分发功能和相应数字积分被调查，由增加 CO2 的 IL 的微观结构的变化在 IL 的性质上有大影响，这被发现。

英文摘要：

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.