SCI和EI收录∣中国化工学会会刊

›› 2011, Vol. 19 ›› Issue (6): 1009-1016.

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Modeling pVT Properties and Vapor-Liquid Equilibrium of Ionic Liquids Using Cubic-plus-association Equation of State

马俊, 李进龙, 范冬福, 彭昌军, 刘洪来, 胡英   

  1. State Key Laboratory of Chemical Engineering and Department of Chemistry, East China University of Science and Technology, Shanghai 200237, China
  • 收稿日期:2011-02-25 修回日期:2011-06-05 出版日期:2011-12-28 发布日期:2012-04-24
  • 通讯作者: PENG Changjun, E-mail: cjpeng@ecust.edu.cn
  • 基金资助:
    Supported by the National Natural Science Foundation of China (20876041, 20736002);the National Basic Research Program of China (2009CB219902);the Program for Changjiang Scholars and Innovative Research Team in University of China(Grant IRT0721);the Programme of Introducing Talents of Discipline to Universities (Grant B08021) of China

Modeling pVT Properties and Vapor-Liquid Equilibrium of Ionic Liquids Using Cubic-plus-association Equation of State

MA Jun, LI Jinlong, FAN Dongfu, PENG Changjun, LIU Honglai, HU Ying   

  1. State Key Laboratory of Chemical Engineering and Department of Chemistry, East China University of Science and Technology, Shanghai 200237, China
  • Received:2011-02-25 Revised:2011-06-05 Online:2011-12-28 Published:2012-04-24
  • Supported by:
    Supported by the National Natural Science Foundation of China (20876041, 20736002);the National Basic Research Program of China (2009CB219902);the Program for Changjiang Scholars and Innovative Research Team in University of China(Grant IRT0721);the Programme of Introducing Talents of Discipline to Universities (Grant B08021) of China

摘要: Combining Peng-Robinson (PR) equation of state (EoS) with an association model derived from shield-sticky method (SSM) by Liu et al., a new cubic-plus-association (CPA) EoS is proposed to describe the thermodynamic properties of pure ionic liquids (ILs) and their mixtures. The new molecular parameters for 25 ILs are obtained by fitting the experimental density data over a wide temperature and pressure range, and the overall average deviation is 0.22%. The model parameter b for homologous ILs shows a good linear relationship with their molecular mass, so the number of model parameters is reduced effectively. Using one temperature-independent binary adjustable parameter kij, satisfactory correlations of vapor-liquid equilibria (VLE) for binary mixtures of ILs + non-associating solvents and + associating solvents are obtained with the overall average deviation of vapor pressure 2.91% and 7.01%, respectively. In addition, VLE results for ILs + non-associating mixtures from CPA, lattice-fluid (LF) and square-well chain fluids with variable range (SWCF-VR) EoSs are compared.

关键词: cubic-plus-association, equation of state, ionic liquids, vapor-liquid equilibrium

Abstract: Combining Peng-Robinson (PR) equation of state (EoS) with an association model derived from shield-sticky method (SSM) by Liu et al., a new cubic-plus-association (CPA) EoS is proposed to describe the thermodynamic properties of pure ionic liquids (ILs) and their mixtures. The new molecular parameters for 25 ILs are obtained by fitting the experimental density data over a wide temperature and pressure range, and the overall average deviation is 0.22%. The model parameter b for homologous ILs shows a good linear relationship with their molecular mass, so the number of model parameters is reduced effectively. Using one temperature-independent binary adjustable parameter kij, satisfactory correlations of vapor-liquid equilibria (VLE) for binary mixtures of ILs + non-associating solvents and + associating solvents are obtained with the overall average deviation of vapor pressure 2.91% and 7.01%, respectively. In addition, VLE results for ILs + non-associating mixtures from CPA, lattice-fluid (LF) and square-well chain fluids with variable range (SWCF-VR) EoSs are compared.

Key words: cubic-plus-association, equation of state, ionic liquids, vapor-liquid equilibrium