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A new fragment contribution-corresponding states method for physicochemical properties prediction of ionic liquids

Authors

  • Ying Huang,

    1. Beijing Key Laboratory of Ionic Liquids Clean Process, State Key Laboratory of Multiphase Complex Systems, Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, P.R. China
    2. College of Chemistry and Chemical Engineering, University of Chinese Academy of Sciences, Beijing, P.R. China
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  • Haifeng Dong,

    1. Beijing Key Laboratory of Ionic Liquids Clean Process, State Key Laboratory of Multiphase Complex Systems, Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, P.R. China
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  • Xiangping Zhang,

    1. Beijing Key Laboratory of Ionic Liquids Clean Process, State Key Laboratory of Multiphase Complex Systems, Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, P.R. China
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  • Chunshan Li,

    Corresponding author
    • Beijing Key Laboratory of Ionic Liquids Clean Process, State Key Laboratory of Multiphase Complex Systems, Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, P.R. China
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  • Suojiang Zhang

    Corresponding author
    • Beijing Key Laboratory of Ionic Liquids Clean Process, State Key Laboratory of Multiphase Complex Systems, Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, P.R. China
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Correspondence concerning this article should be addressed to C. Li at csli@home.ipe.ac.cn and S. Zhang at sjzhang@home.ipe.ac.cn.

Abstract

A new fragment contribution-corresponding states (FC—CS) method based on the group contribution method and the corresponding states principle is developed to predict critical properties of ionic liquids (ILs). There are 46 fragments specially classified for ILs considering the ionic features of ILs, and the corresponding fragment increments are determined using the experimental density data. The accuracy of the developed method is verified indirectly via predicting density and surface tension of ILs. The results show that the FC—CS method is reasonable with an average absolute relative deviation less than 4%. With the calculated critical properties, corresponding states heat capacity (CSHC) and corresponding states thermal conductivity (CSTC) correlations are proposed to predict heat capacity and thermal conductivity of ILs, respectively. The predicted results agreed well with the experimental data. The proposed FC—CS method and the two corresponding states correlations are important for design, simulation, and analysis of new ionic liquid processes. © 2012 American Institute of Chemical Engineers AIChE J, 59: 1348–1359, 2013

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