Analysis of a concept for predicting missing group interaction parameters of the UNIFAC model using connectivity indices

AIChE Journal ◽  
2009 ◽  
Vol 55 (6) ◽  
pp. 1614-1625 ◽  
Author(s):  
André Mohs ◽  
Antje Jakob ◽  
Jürgen Gmehling
Keyword(s):  
Group Interaction ◽  
Interaction Parameters ◽  
Unifac Model ◽  
Connectivity Indices

New Group-Interaction Parameters of the UNIFAC Model:  Aromatic Methoxyl Binaries

2001 ◽  
Vol 40 (7) ◽  
pp. 1740-1747 ◽  
Author(s):  
Shou-Ming Hwang ◽  
Ming-Jer Lee ◽  
Ho-mu Lin
Keyword(s):  
Group Interaction ◽  
Interaction Parameters ◽  
Unifac Model

New Group-Interaction Parameters of the UNIFAC Model: Aromatic Carboxyl Binaries

2011 ◽  
Vol 50 (7) ◽  
pp. 4099-4105 ◽  
Author(s):  
Weiping Luo ◽  
Qinbo Wang ◽  
Liqun Fu ◽  
Wei Deng ◽  
Xiaoyong Zhang ◽  
...  
Keyword(s):  
Group Interaction ◽  
Interaction Parameters ◽  
Unifac Model

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%.

DISQUAC and UNIFAC group interaction parameters for chloroalkanes

1997 ◽  
Vol 132 (1-2) ◽  
pp. 15-20 ◽  
Author(s):  
Omar Dahmani ◽  
Ivan Wichterle ◽  
Ahmed Ait-Kaci
Keyword(s):  
Group Interaction ◽  
Interaction Parameters

A method for prediction of UNIFAC group interaction parameters

AIChE Journal ◽  
2007 ◽  
Vol 53 (6) ◽  
pp. 1620-1632 ◽  
Author(s):  
Hugo Edson Gonzàlez ◽  
Jens Abildskov ◽  
Rafiqul Gani ◽  
Pascal Rousseaux ◽  
Brice Le Bert
Keyword(s):  
Group Interaction ◽  
Interaction Parameters

Liquid-liquid Equilibrium Determination and Data Correlation for 2,2,4-trimethyl Pentane - tripropylene Glycol Binary System

2020 ◽  
Vol 71 (1) ◽  
pp. 155-171
Author(s):  
Marilena Nicolae ◽  
Bogdan Doicin ◽  
Cristian Patrascioiu ◽  
Emil Pricop
Keyword(s):  
Thermodynamic Model ◽  
Measured Data ◽  
Simulation Software ◽  
Interaction Parameters ◽  
Binary Interaction ◽  
Liquid Equilibrium ◽  
Unifac Model ◽  
Calculation Results ◽  
Binary Interaction Parameters ◽  
Chemical Simulation

Liquid-liquid equilibrium at temperatures between 293.16K and 353.1K for the mixture of 2,2,4-trimethylpentane + 2- [2- (2-Hydroxypropoxy) propoxy] -1-propanol was determined using the cloud point method. The measured data was used to estimate the binary interaction parameters of NRTL thermodynamic model, through non-linear regression using MATLAB� software. The binary interaction parameters resulting from regression were used further in a chemical simulation software (PRO/II 9.3) to determine the LLE for the studied mixture. The LLE calculation results obtained with the NRTL model were compared with the results of LLE calculations using the predictive thermodynamic model-UNIFAC. It was determined that the results of the calculation of the LLE using binary interaction parameters obtained through regression have a smaller deviation from the experimental data than the results of the calculation performed using the UNIFAC model. Moreover, the binary interaction parameters obtained from regression were utilized for the estimation of the solvency properties of tripropylene glycol considering the extraction of C8 aromatics from a mixture containing 2,2,4-trimethyl pentane, ethylbenzene and xylenes.

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