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

Abstract

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 k_ij, 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

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 k_ij, 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

MA Jun, LI Jinlong, FAN Dongfu, PENG Changjun, LIU Honglai, HU Ying. Modeling pVT Properties and Vapor-Liquid Equilibrium of Ionic Liquids Using Cubic-plus-association Equation of State[J]. , 2011, 19(6): 1009-1016.

马俊, 李进龙, 范冬福, 彭昌军, 刘洪来, 胡英. Modeling pVT Properties and Vapor-Liquid Equilibrium of Ionic Liquids Using Cubic-plus-association Equation of State[J]. CIESC Journal, 2011, 19(6): 1009-1016.

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