Breure Bianca, Bottini Susana B, Witkamp Geert-Jan, Peters Cor J
Physical Chemistry and Molecular Thermodynamics, DelftChemTech, Faculty of Applied Sciences, Delft University of Technology, Julianalaan 136, 2628 BL Delft, The Netherlands.
J Phys Chem B. 2007 Dec 27;111(51):14265-70. doi: 10.1021/jp0776098. Epub 2007 Nov 30.
The group contribution equation of state (GC-EOS) was applied to predict the phase behavior of binary systems of ionic liquids of the homologous families 1-alkyl-3-methylimidazolium hexafluorophosphate and tetrafluoroborate with CO2. Pure group parameters for the new ionic liquid functional groups [-mim][PF6] and [-mim][BF4] and interaction parameters between these groups and the paraffin (CH3, CH2) and CO2 groups were estimated. The GC-EOS extended with the new parameters was applied to predict high-pressure phase equilibria in binary mixtures of the ionic liquids [emim][PF6], [bmim][PF6], [hmim][PF6], [bmim][BF4], [hmim][BF4], and [omim][BF4] with CO2. The agreement between experimental and predicted bubble point data for the ionic liquids was excellent for pressures up to 20 MPa, and even for pressures up to about 100 MPa, the agreement was good. The results show the capability of the GC-EOS to describe phase equilibria of systems consisting of ionic liquids.
基团贡献状态方程（GC-EOS）被用于预测1-烷基-3-甲基咪唑六氟磷酸盐和四氟硼酸盐同系物离子液体与二氧化碳二元体系的相行为。估算了新型离子液体官能团[-mim][PF6]和[-mim][BF4]的纯基团参数以及这些基团与石蜡（CH3、CH2）和二氧化碳基团之间的相互作用参数。扩展了新参数的GC-EOS被用于预测离子液体[emim][PF6]、[bmim][PF6]、[hmim][PF6]、[bmim][BF4]、[hmim][BF4]和[omim][BF4]与二氧化碳二元混合物中的高压相平衡。对于高达20MPa的压力，离子液体的实验泡点数据与预测值之间的一致性非常好，甚至对于高达约100MPa的压力，一致性也很好。结果表明GC-EOS能够描述由离子液体组成的体系的相平衡。
