scholarly journals Neural recommender system for the activity coefficient prediction and UNIFAC model extension of ionic liquid‐solute systems

AIChE Journal ◽  
2021 ◽  
Author(s):  
Guzhong Chen ◽  
Zhen Song ◽  
Zhiwen Qi ◽  
Kai Sundmacher
Keyword(s):  
Ionic Liquid ◽  
Activity Coefficient ◽  
Recommender System ◽  
Unifac Model ◽  
Model Extension

scholarly journals Application of COSMO-RS Method for the Prediction of Liquid-Liquid Equilibrium of Water/n-Dodecane/1-Butanol

2014 ◽  
Vol 2014 ◽  
pp. 1-6 ◽  
Author(s):  
S. Balasubramonian ◽  
Shekhar Kumar ◽  
D. Sivakumar ◽  
U. Kamachi Mudali
Keyword(s):  
Activity Coefficient ◽  
Mutual Solubility ◽  
Solubility Data ◽  
Interaction Parameters ◽  
Binary Interaction ◽  
Liquid Equilibrium ◽  
Model Interaction ◽  
Uniquac Model ◽  
Unifac Model ◽  
Lle Data

The liquid-liquid equilibrium (LLE) for the system water-dodecane-butanol was estimated using the UNIQUAC model. In the UNIQUAC model interaction parameters were estimated from the vapor-liquid equilibrium (VLE) and LLE data of their constituent binary pairs. The water-dodecane-butanol LLE was experimentally measured at 298.15 K. Phase stability constraints were taken into account while calculating the binary interaction parameters from the mutual solubility data. The COSMO-RS method was used to estimate the activity coefficient in the miscible binary pair. The ternary LLE composition was predicted using the experimental VLE data as well as using the COSMO-RS calculated activity coefficient data along with the experimental mutual solubility data. In the latter case the root mean square deviation (RMSD) for the distribution of butanol between aqueous and organic phase is 0.24%. The corresponding UNIFAC model prediction is 7.63%.

A new activity coefficient model for the solution of molecular solute + ionic liquid

2019 ◽  
Vol 493 ◽  
pp. 144-152 ◽  
Author(s):  
Lihang Bai ◽  
Maogang He ◽  
Xiangyang Liu ◽  
Zheng Ye
Keyword(s):  
Ionic Liquid ◽  
Activity Coefficient ◽  
Activity Coefficient Model

Measurement and Modeling of Solubility of Galactose in Aqueous Ionic Liquids, 1-Butyl-3-Methyl Imidazolium Bromide, 1-Hexyl-3-Methyl Imidazolium Bromide and 1-Butyl-3-Methylimidazolium Chloride at T = (298.15 And 308.15) K

2019 ◽  
Vol 25 (4) ◽  
pp. 319-330
Author(s):  
Mohammad Taghi Zafarani-Moattar ◽  
Hemayat Shekaari ◽  
Elnaz Mazaher Haji Agha
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Activity Coefficient ◽  
Aqueous Solutions ◽  
Mole Fraction ◽  
Gravimetric Method ◽  
Green Solvents ◽  
Salting Out ◽  
Liquid Solutions ◽  
Activity Coefficient Models

Background: Saccharides are considered as abundant, cheap and renewable starting materials for chemicals and fuels. Recently, ionic liquids have been used as green solvents for saccharides. The solubility values of galactose in aqueous ionic liquid solutions are not available. Thus, the main objective of this research was to determine the solubility of galactose in aqueous solutions containing ionic liquids, 1-butyl-3-methyl imidazolium bromide, [BMIm]Br, 1-butyl-3-methylimidazolium chloride [BMIm]Cl and 1-hexyl-3-methyl imidazolium bromide, [HMIm]Br at different mole fractions of ionic liquids at T = (298.15 and 308.15) K. Methods: In this study, the gravimetric method was used to measure the solubility of galactose in aqueous ionic liquids solutions. Results: The solubility values of galactose in water and aqueous ionic liquid solutions were correlated with the activity coefficient models of Wilson, NRTL, modified NRTL, NRF-NRTL, and UNIQUAC. Conclusion: It was concluded that with increasing the mole fraction of ionic liquids, the solubility values of galactose decrease and in fact all of these ionic liquids show salting-out effect on aqueous galactose solutions and this behavior is stronger in ionic liquid 1-butyl-3-methylimidazolium chloride.

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

AIChE Journal ◽  
2019 ◽  
Vol 66 (2) ◽  
Author(s):  
Zhen Song ◽  
Teng Zhou ◽  
Zhiwen Qi ◽  
Kai Sundmacher
Keyword(s):  
Ionic Liquid ◽  
Unifac Model

UNIFAC model for ionic liquid-CO2systems

AIChE Journal ◽  
2013 ◽  
Vol 60 (2) ◽  
pp. 716-729 ◽  
Author(s):  
Zhigang Lei ◽  
Chengna Dai ◽  
Wei Wang ◽  
Biaohua Chen
Keyword(s):  
Ionic Liquid ◽  
Unifac Model
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