Representation of Phase Behavior of Ionic Liquids Using the Equation of State for Square-well Chain Fluids with Variable Range  

作　　者：李进龙 何清 何昌春 彭昌军 刘洪来 

机构地区：[1]State Key Laboratory of Chemical Engineering and Department of Chemistry, East China University of Science and Technology, Shanghai 200237, China

出　　处：《Chinese Journal of Chemical Engineering》2009年第6期983-989,共7页中国化学工程学报（英文版）

基　　金：Supported by the National Natural Science Foundation of China （20876041, 20736002）, the National Basic Research Program of China （2009CB219902）, Program for Changjiang Scholars and Innovative Research Team in University of China （IRT0721） and the 111 Project of China （B08021）.

摘　　要：An equation of state （EOS） for square-well chain fluids with variable range （SWCF-VR） developed based on statistical mechanics for chemical association was employed for the calculations of pressure-volume-temperature （pVT） and phase equilibrium of pure ionic liquids （ILs） and their mixtures. The new molecular parameters for 23 ILs were obtained by fitting their experimental density data over a wide temperature and pressure ranges. The mo- lecular parameters of ILs composed of homologous organic cation and an identical anion such as [Cxmim][NTf2] are good linear with respect to their molecular weight, indicating that the molecular parameters of homologous substances, subsequently p VT and vapor-liquid equilibria vapor-liquid equilibria （VLE） can be predicted using the generalized parameter when no experimental data were available. The new set of parameters were satisfactorily used for calculations of the property of solvent and ILs mixture and the solubility of gas in various ILs at low pressure only using one temperature-independent binary interaction parameter.为有为化学协会基于统计力学开发的可变范围(SWCF-VR ) 的方形井的链液体的状态(曙光女神) 的一个方程为 pressure-volume-temperature (pVT ) 和纯离子的液体(IL ) 和他们的混合物的阶段平衡的计算被采用。为 23 IL 的新分子的参数被在宽温度和压力范围上适合他们的试验性的密度数据获得。 IL 的分子的参数相应器官的阳离子和一个相同阴离子例如创作了[ C <sub > x </sub > mim ][ NTf ₂]好关于他们的分子的重量线性，显示相应物质的分子的参数，当没有试验性的数据是可得到的时，随后， pVT 和蒸汽液体 equilibria 蒸汽液体 equilibria ( VLE )能用概括参数被预言。参数的新集合令人满意地在仅仅使用一个温度无关的二进制相互作用参数的低压力在各种各样的 IL 为溶剂和 IL 混合和气体的溶解度的性质的计算被使用。

关 键 词：equation of state ionic liquids square-well chain phase behavior 

分 类 号：O646.1[理学—物理化学] TQ013.1[理学—化学]