Modeling imidazolium-based ionic liquids with ePC-SAFT

被引:130
作者
Ji, Xiaoyan [2 ]
Held, Christoph [1 ]
Sadowski, Gabriele [1 ]
机构
[1] TU Dortmund, Dept Biochem & Chem Engn, Dortmund, Germany
[2] Lulea Univ Technol, Div Energy Sci, S-97187 Lulea, Sweden
基金
瑞典研究理事会;
关键词
Equation of state; PC-SAFT; Gas solubility; Ionic liquids; CO2; CH4; PRESSURE PHASE-BEHAVIOR; PERTURBED-CHAIN SAFT; EQUATION-OF-STATE; AQUEOUS-ELECTROLYTE SOLUTIONS; CARBON-DIOXIDE SOLUBILITY; THERMODYNAMIC PROPERTIES; 1-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE; GAS SOLUBILITY; 1-HEXYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE; POLAR COMPONENTS;
D O I
10.1016/j.fluid.2012.05.029
中图分类号
O414.1 [热力学];
学科分类号
摘要
ePC-SAFT was used to investigate the density and gas solubilities in imidazolium-based ionic liquids (ILs) applying different modeling strategies. The ion-based strategy including a Debye-Huckel Helmholtz-energy term to represent the ionic interactions describes the experimental data best. For this strategy, the IL was considered to be completely dissociated into a cation and an anion. Each ion was modeled as non-spherical species exerting repulsive, dispersive, and Coulomb forces. A set of ePC-SAFT parameters for seven ions was obtained by fitting to reliable density data of pure ILs up to 1000 bar with a fitting error of 0.14% on average. The model can be used to quantitatively extrapolate the density of pure ILs at temperatures from 283 to 473 K and pressures up to 3000 bar. Moreover, this strategy allows predicting CO2 solubilities in ILs between 293 and 450 K and up to 950 bar. Applying the same set of IL parameters, the much lower solubility of CH4 compared to CO2 can also be predicted with ePC-SAFT. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码:64 / 73
页数:10
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