Omar Salama, Lemus Jesus, Ruiz Elia, Ferro Víctor R, Ortega Juan, Palomar Jose
Sección de Ingeniería Química (Departamento de Química Física Aplicada), Universidad Autónoma de Madrid , Cantoblanco, 28049 Madrid, Spain.
J Phys Chem B. 2014 Mar 6;118(9):2442-50. doi: 10.1021/jp411527b. Epub 2014 Feb 24.
The use of ionic liquid mixtures (IL-IL mixtures) is being investigated for fine solvent properties tuning of the IL-based systems. The scarce available studies, however, evidence a wide variety of mixing behaviors (from almost ideal to strongly nonideal), depending on both the structure of the IL components and the property considered. In fact, the adequate selection of the cations and anions involved in IL-IL mixtures may ensure the absence or presence of two immiscible liquid phases. In this work, a systematic computational study of the mixing behavior of IL-IL systems is developed by means of COSMO-RS methodology. Liquid-liquid equilibrium (LLE) and excess enthalpy (H(E)) data of more than 200 binary IL-IL mixtures (including imidazolium-, pyridinium-, pyrrolidinium-, ammonium-, and phosphonium-based ILs) are calculated at different temperatures, comparing to literature data when available. The role of the interactions between unlike cations and anions on the mutual miscibility/immiscibility of IL-IL mixtures was analyzed. On the basis of proposed guidelines, a new class of immiscible IL-IL mixtures was reported, which only is formed by imidazolium-based compounds.
人们正在研究使用离子液体混合物（IL-IL混合物）来精细调节基于离子液体的体系的溶剂性质。然而，现有的少量研究表明，根据离子液体成分的结构和所考虑的性质，混合行为多种多样（从几乎理想到强烈非理想）。事实上，在IL-IL混合物中适当选择阳离子和阴离子可以确保不存在或存在两个不混溶的液相。在这项工作中，通过COSMO-RS方法对IL-IL体系的混合行为进行了系统的计算研究。计算了200多种二元IL-IL混合物（包括咪唑鎓、吡啶鎓、吡咯烷鎓、铵和鏻基离子液体）在不同温度下的液-液平衡（LLE）和过量焓（H(E)）数据，并与现有文献数据进行了比较。分析了不同阳离子和阴离子之间的相互作用对IL-IL混合物互溶性/不互溶性的作用。根据提出的指导原则，报道了一类新的不混溶IL-IL混合物，它仅由咪唑鎓基化合物形成。
