A United Chemical Thermodynamic Model: COSMO-UNIFAC

Dong, Yichun; Zhu, Ruisong; Guo, Yali; Lei, Zhigang

doi:10.1021/acs.iecr.8b04870

Cited by 50 publications

(42 citation statements)

References 11 publications

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“…The insufficient experimental data for such IL‐solute systems will lead to a large number of missing interaction parameters in the UNIFAC‐IL parameter matrix that can be extended. In order to fill in the missing UNIFAC‐IL parameters, reliable computational predictions could also be used as supplements to experimental data . In this regard, the COSMO‐based models such as COSMO‐RS offer great potential since their activity coefficient predictions are totally independent of experiments .…”

Section: Introductionmentioning

confidence: 99%

Extending the UNIFAC model for ionic liquid–solute systems by combining experimental and computational databases

Song

Zhou

et al. 2019

AIChE Journal

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Considering that the predictive UNIFAC model is highly valuable for the solvent selection, process design and optimization of separation tasks, a large extension of this model to ionic liquid (IL)-solute systems is presented by combining experimental and COSMO-RS derived databases. The experimental infinite dilution activity coefficient (γ ∞) data of different solutes in ILs are first collected exhaustively to extend UNIFAC-IL to cover all involved IL and conventional functional groups. Afterwards, the experimental and COSMO-RS calculated γ ∞ are compared for different types of solutes to evaluate the potential of using COSMO-RS predictions as quasiexperimental data for further UNIFAC-IL extension. In the cases where COSMO-RS can provide quantitatively accurate predictions after calibration, additional γ ∞ database is specifically generated to regress more group interaction parameters in the UNIFAC-IL model. Finally, a large experimental liquid-liquid and vapor-liquid equilibria database is collected and employed to evaluate the predictive performance of the obtained γ ∞-based UNIFAC-IL model.

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Section: Introductionmentioning

confidence: 99%

Extending the UNIFAC model for ionic liquid–solute systems by combining experimental and computational databases

Song

Zhou

et al. 2019

AIChE Journal

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“…In this AIChE Letter , we proposed a united chemical thermodynamic model, that is, COSMO‐UNIFAC model, which first extends the combination of GCMs and COSMO‐based models to ILs. The characteristics of this model is that it keeps the original UNIFAC model equations and model parameters unchanged through fitting the infinite dilution activity coefficient ( γ ∞ ) calculated by COSMO‐SAC model to get the vacant UNIFAC binary group parameters for ILs.…”

Section: Introductionmentioning

confidence: 99%

COSMO‐UNIFAC model for ionic liquids

et al. 2019

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The united chemical thermodynamic model, that is, COSMO-UNIFAC model was first extended to the systems containing ionic liquids (ILs). This model for ILs combines the respective advantages of COSMO-based (priori prediction) and UNIFAC (relatively accurate prediction) models. The comparison of the predicted values by COSMO-UNIFAC model with experimental data indicates that this model can provide a moderate quantitative prediction for the systems containing ILs when the UNIFAC model parameters are vacant.

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“…The activity coefficient γ i is divided into two parts γ i (c) represents the combined part activity coefficient and γ i (R) stands for the residual part activity coefficient, which can be figured out according to the corresponding parameters. 28 And the corresponding parameters are listed in Tables S1 and S2 . The calculation results of the activity coefficient and equilibrium constant are shown in Table 1 .…”

Section: Resultsmentioning

confidence: 99%

Thermodynamic and Kinetic Study on the Catalysis of Isoamyl Acetate by a Cation-Exchange Resin in an Intensified Fixed-Bed Reactor

et al. 2020

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Kinetics and thermodynamics of esterification by a cation-exchange resin in an intensified fixed-bed reactor was studied systematically. The resin type, catalyst loading, volume flow rate, initial molar ratio, temperature, and catalyst reusability were studied and optimized. The nonideality of the reaction system was corrected by the UNIFAC group contribution method. The Δ r H 0 , Δ r S 0 , and Δ r G 0 of the reaction were acquired by two methods. The pseudo-homogeneous (PH) model and the Langmuir–Hinshelwood–Hougen–Watson (LHHW) model were adopted to simulate the kinetic process. The result indicated that the LHHW model was better suited to simulate the kinetic process than the PH model.

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A United Chemical Thermodynamic Model: COSMO-UNIFAC

Cited by 50 publications

References 11 publications

Extending the UNIFAC model for ionic liquid–solute systems by combining experimental and computational databases

Extending the UNIFAC model for ionic liquid–solute systems by combining experimental and computational databases

COSMO‐UNIFAC model for ionic liquids

Thermodynamic and Kinetic Study on the Catalysis of Isoamyl Acetate by a Cation-Exchange Resin in an Intensified Fixed-Bed Reactor

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