Liquid–liquid equilibrium in ternary ionic liquid systems by UNIFAC: New volume, surface area and interaction parameters. Part II

Santiago, Rílvia S.; Aznar, Martı́n

doi:10.1016/j.fluid.2010.12.006

Cited by 39 publications

(30 citation statements)

References 65 publications

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“…On the other hand, the UNIFAC model is a classical thermodynamic model and widely used in separation science because its formulation is simple and can be directly incorporated into such famous simulation programs as ASPEN PLUS, PROII, and ChemCAD to establish equilibrium stage (EQ) and nonequilibrium stage (NEQ) models for design and simulation. 28−30 However, in the current UNIFAC parameter matrix for ILs as reported by Lei et al, 28 Santiago et al, 31,32 Alevizou et al, 33 Kato and Gmehling,27 Therefore, the focus of this work is to extend the group parameters of UNIFAC model to establish the more complete UNIFAC parameter matrix since there have been only a limited number of functional groups for ILs included in the current UNIFAC model. 28 On this basis, the UNIFAC model is used for identifying the general relationship between molecular structure of ILs and separation performance (i.e., selectivity and capacity), which requires the close integration of theoretically predictive models and experiments.…”

Section: Introductionmentioning

confidence: 99%

Extension of the UNIFAC Model for Ionic Liquids

Lei

Dai

Liu

et al. 2012

Ind. Eng. Chem. Res.

138

153

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The UNIFAC model has recently become very popular for ionic liquids (ILs) because of its applicability for prediction of thermodynamic properties. This work is a continuation of our studies on the extension of group parameters of the UNIFAC model to systems with ILs. The new IL groups for 33 main groups and 53 subgroups were added into the current UNIFAC parameter matrix. The parameters of group surface area and volume for ILs were obtained by the COSMO calculation, while the group binary interaction parameters, a nm and a mn , were obtained by means of correlating the activity coefficients of solutes at infinite dilution in ILs at different temperatures exhaustively collected from literature by the end of 2011. The predicted results of UNIFAC model are more accurate than those of the COSMO-RS model so that it can be used for identifying the general relationship between molecular structure of ILs and separation performance for the separation of liquid mixtures with ILs.

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Section: Introductionmentioning

confidence: 99%

Extension of the UNIFAC Model for Ionic Liquids

Lei

Dai

Liu

et al. 2012

Ind. Eng. Chem. Res.

138

153

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“…Three approaches to ILs decomposition have been put forth by researchers. (1) The IL molecule is divided into two groups: one cation group, and one anion group . (2) As what Kato and Gmehling did, the IL molecule is divided into several groups: one anion group, one cation core group (e.g., imidazolium or pyrrolidinium ring), and several other groups like CH 2 or CH 3 groups .…”

Section: Unifac‐lei Modelmentioning

confidence: 99%

CO₂ capture by methanol, ionic liquid, and their binary mixtures: Experiments, modeling, and process simulation

2018

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The CO 2 solubility data in the ionic liquid (IL) 1-allyl-3-methylimidazolium bis(trifluoromethyl sulfonyl)imide, methanol (MeOH), and their mixture with different combinations at temperatures of 313.2, 333.2, and 353.2 K and pressures up to 6.50 MPa were measured experimentally. New group binary interaction parameters of the predictive universal quasichemical functional-group activity coefficient (UNIFAC)-Lei model, which has been continually advanced by our group, were introduced by correlating the experimental data of this work and the literature. The consistency between experimental data and predicted results proves the reliability of UNIFAC-Lei model for CO 2 -IL-organic solvent systems. The newly obtained parameters were incorporated into the UNIFAC property model of Aspen Plus software to optimize a conceptual process developed for the purification of a CO 2 -containing gas stream. The simulation results indicate that the use of IL either mixed with MeOH or purely considerably lowers the process power consumption and improves the process performance in terms of CO 2 capture rate and solvent loss. ðx 1 Þ n 5Fðm 1 ; m 2 ; m 3 ; m 4 ; m 5 Þ (1) Figure 2. Flow sheet of the CO 2 capture processes developed in this work.Lines, predicted results by the UNIFAC-Lei model; scattered points, experimental data. ( ) pure [AMIM] 1 [Tf 2 N] 2 ; ( ) 80 wt % [AMIM] 1 [Tf 2 N] 2 1 20 wt % MeOH; ( ) 50 wt % [AMIM] 1 [Tf 2 N] 2 1 50 wt % MeOH; ( ) 20 wt % [AMIM] 1 [Tf 2 N] 2 1 80 wt % MeOH; ( ) pure MeOH. [Color figure can be viewed at wileyonlinelibrary.com]

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“…To apply the UNIFAC model, the IL molecule must first be divided into several separate groups. There are three approaches for the decomposition of IL groups (1) the IL is divided into one cation and one anion groups . This approach does not reflect the influence of structural variation of substitutents on the cation or anion on the separation performance, (2) the IL is divided into cation core, anion and several CH 2 or CH 3 groups .…”

Section: Thermodynamic Modelmentioning

confidence: 99%

UNIFAC model for ionic liquid‐CO₂ systems

et al. 2013

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The new group binary interaction parameters of UNIFAC model (anm and amn) between CO2 and 22 ionic liquid (IL) groups were obtained by means of correlating the solubility data of CO2 in pure ILs at different temperatures (>273.2 K). We measured the CO2 solubility at low temperatures down to 243.2 K in pure ILs, i.e., [OMIM]+[BF4]− and [OMIM]+[Tf2N]−, and their equimolar amount of mixture, in order to fill the blank of solubility data at low temperatures and also to justify the applicability of UNIFAC model over a wider temperature range. It was verified that UNIFAC model can be used for predicting the CO2 solubility in pure ILs and in the binary mixture of ILs both at high (>273.2 K) and low temperatures (<273.2 K) effectively, as well as identifying the new structure–property relation. This is the first work to extend the UNIFAC model to IL‐CO2 systems. © 2013 American Institute of Chemical Engineers AIChE J 60: 716–729, 2014

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Liquid–liquid equilibrium in ternary ionic liquid systems by UNIFAC: New volume, surface area and interaction parameters. Part II

Cited by 39 publications

References 65 publications

Extension of the UNIFAC Model for Ionic Liquids

Extension of the UNIFAC Model for Ionic Liquids

CO₂ capture by methanol, ionic liquid, and their binary mixtures: Experiments, modeling, and process simulation

UNIFAC model for ionic liquid‐CO₂ systems

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Liquid–liquid equilibrium in ternary ionic liquid systems by UNIFAC: New volume, surface area and interaction parameters. Part II

Cited by 39 publications

References 65 publications

Extension of the UNIFAC Model for Ionic Liquids

Extension of the UNIFAC Model for Ionic Liquids

CO2 capture by methanol, ionic liquid, and their binary mixtures: Experiments, modeling, and process simulation

UNIFAC model for ionic liquid‐CO2 systems

Contact Info

Product

Resources

About

CO₂ capture by methanol, ionic liquid, and their binary mixtures: Experiments, modeling, and process simulation

UNIFAC model for ionic liquid‐CO₂ systems