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%.

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.

scholarly journals Parameter Interaksi Biner Kesetimbangan Uap-Cair Campuran yang Melibatkan Alkohol Rantai Bercabang atau Aseton untuk Optimasi Proses Pemurnian Bioetanol

2019 ◽  
Vol 3 (2) ◽  
pp. 53 ◽  
Author(s):  
Asalil Mustain ◽  
Khalimatus Sa'diyah ◽  
Agung Ari Wibowo ◽  
Dhoni Hartanto
Keyword(s):  
Root Mean Square ◽  
Root Mean Square Deviation ◽  
Interaction Parameters ◽  
Binary Interaction ◽  
Mean Square ◽  
Mean Square Deviation ◽  
Liquid Equilibrium ◽  
Vapor Liquid Equilibrium ◽  
Binary Interaction Parameters ◽  
Vapor Liquid

Parameter interaksi biner kesetimbangan uap-cair campuran yang melibatkan alkohol rantai bercabang atau aseton telah ditentukan pada penelitian ini. Data kesetimbangan uap-cair kondisi isobarik pada tekanan atmosferik telah dipilih total sebanyak 14 sistem. Data kesetimbangan tersebut kemudian dikorelasikan dengan model koefisien aktifitas Wilson, Non-Random Two-Liquid (NRTL) dan Universal Quasi-Chemical (UNIQUAC) untuk diperoleh parameter interaksi binernya. Parameter tersebut ditentukan sebagai fungsi suhu pada penelitian ini untuk meningkatkan kemampuannya dalam aplikasi pada kisaran suhu yang panjang. Korelasi menunjukkan hasil yang baik dikarenakan root mean square deviation (RMSD) antara data eksperimental dengan hasil perhitungan relatif kecil. Sebagai tambahan, perilaku masing-masing sistem biner tersebut juga diamati pada kesempatan ini. Parameter yang diperoleh dapat digunakan untuk optimasi desain kolom distilasi pada proses pemurnian produksi bioetanol.The binary interaction parameters of vapor-liquid equilibrium for the mixtures involving branched-chain higher alcohols or acetone have been determined in this study. Isobaric vapor-liquid equilibrium data at atmospheric pressure have been selected for a total of 14 systems. The VLE data were then correlated with the Wilson, Non-Random Two-Liquid (NRTL) and Universal Quasi-Chemical (UNIQUAC) activity coefficient models to obtain its binary interaction parameters. The parameters were determined as the temperature-dependent in this study to increase its ability in wide temperature range applications. The correlations showed good results because the root mean square deviation (RMSD) between the experimental data and calculation values were relatively low. In addition, the behavior of each binary systems were also observed in this study. The obtained parameters could be used to optimize the distillation column design in the purification process of bioethanol production.

scholarly journals A Gibbs free energy minimization based model for liquid–liquid equilibrium calculation of a system containing oil, brine, and surfactant

2020 ◽  
Vol 75 ◽  
pp. 17
Author(s):  
Mostafa Hosseini ◽  
Amir H. Mohammadi
Keyword(s):  
Experimental Data ◽  
Free Energy ◽  
Gibbs Free Energy ◽  
Thermodynamic Modeling ◽  
Sodium Dodecyl ◽  
Binary Interaction ◽  
Ionic Surfactant ◽  
Liquid Equilibrium ◽  
Uniquac Model ◽  
Binary Interaction Parameters

Accurate and reliable phase equilibrium calculations of microemulsion systems are of great importance. This study deals with the thermodynamic modeling of Liquid–Liquid Equilibrium (LLE) of a system including oil (n-decane), brine (containing CaCl2 salt), and ionic surfactant (sodium dodecyl sulfonate). Two models of UNIQUAC and UNIQUAC + Debye–Hückel were used for thermodynamic calculations. The LLE experimental data were utilized to estimate the binary interaction parameters of UNIQUAC model and the adjustable parameter, b, of the Debye–Hückel model. The thermodynamic model calculates the microemulsion phase’s compositions by minimizing the Gibbs free energy of the LLE system using a combination of genetic algorithm and fmincon function in order to prevent local minima. The thermodynamic modeling results show an appropriate agreement with the experimental data. Accordingly, the presented model of this study can be used as a suitable method to investigate the liquid–liquid equilibrium of systems containing oil, water, and surfactant.

scholarly journals PARAMETER INTERAKSI BINER KESETIMBANGAN UAP-CAIR CAMPURAN ALKOHOL UNTUK OPTIMASI PROSES PEMURNIAN BIOETANOL

2017 ◽  
Vol 5 (2) ◽  
pp. 37-44 ◽  
Author(s):  
Asalil Mustain ◽  
Anang Takwanto ◽  
Dhoni Hartanto
Keyword(s):  
Interaction Parameters ◽  
Binary Interaction ◽  
Primary Alcohols ◽  
Liquid Equilibrium ◽  
Vapor Liquid Equilibrium ◽  
Temperature Function ◽  
Wide Range ◽  
Equilibrium Data ◽  
Binary Interaction Parameters ◽  
Vapor Liquid

In this work, the binary interaction parameters of vapor-liquid equilibrium for the mixtures of primary alcohols (methanol, ethanol, 1-propanol or 1-butanol) with C5 alcohols were obtained. A total of 15 systems that consisted of isobaric vapor-liquid equilibrium data at atmospheric pressure were selected. The binary interaction parameters were determined as temperature function by correlating the selected vapor-liquid equilibrium data using the Wilson, Non-Random Two-Liquid (NRTL) and Universal Quasi-Chemical (UNIQUAC) activity coefficient models. The binary interaction parameters were described as the temperature-dependent to increase the capability of the parameters for the application in wide range of temperature. The correlation showed good results because the root mean square deviation (RMSD) between the calculation values and experimental data were relatively low. The obtained parameters were very useful for optimizing the distillation column in the bio-ethanol purification process.

Vapour-liquid equilibrium correlation procedure in high pressure region

1979 ◽  
Vol 44 (12) ◽  
pp. 3515-3520 ◽  
Author(s):  
Ivan Wichterle
Keyword(s):  
High Pressure ◽  
Interaction Parameters ◽  
Binary Interaction ◽  
Liquid Equilibrium ◽  
Method Of Calculation ◽  
Equilibrium Correlation ◽  
Pressure Region ◽  
Binary Interaction Parameters ◽  
High Pressure Region ◽  
Correlation Procedure

A new procedure is proposed for evaluation of binary interaction parameters required for the Redlich-Kwong-Soave method of calculation of high pressure vapour-liquid equilibria.

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