Prediction of electrolyte vapor-liquid equilibrium by UNIFAC-Dortmund

Aznar, Martı́n; Telles, A. Silva

doi:10.1590/s0104-66322001000200001

Cited by 17 publications

(11 citation statements)

References 33 publications

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“…Furthermore, the presence of dissolved salts within the MEG-Water solution can have pronounced effects upon the VLE curve of the system. The impact of dissolve salts upon the VLE curve of various binary systems and methods to predict such impacts have been outlined by Aznar and Telles (2001), Chou and Tanioka (1999) and Kumar (1993).…”

Section: Ntu Graphical Integrationmentioning

confidence: 99%

Recovery of mono-ethylene glycol by distillation and the impact of dissolved salts evaluated through simulation of field data

Zaboon

Soames

Ghodkay

et al. 2017

Journal of Natural Gas Science and Engineering

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This study was conducted to investigate the operation of a packed distillation column and analyse its performance during the separation of mono-ethylene glycol from water. The column was designed and constructed by the Curtin Corrosion Engineering Industry Centre (CCEIC) and operated in collaboration with a reputable oil company to generate experimental field data. A secondary investigation was then performed into the impacts of dissolved salts within the rich MEG feed upon the purity of the lean MEG product. It was observed through application of the FUG shortcut distillation design equations that six equilibrium stages were required to attain the experimental separations reported under continuous operation of the column. It was further determined that the packing utilised within the column had a Height Equivalent to a Theoretical Plate (HETP) of approximately 0.34 metres when no dissolved salts were present corresponding to an estimated packing height of approximately 1.7 metres. The impact of dissolved salts upon the performance of the column was evident through lower lean MEG purities observed during experimental operation of the column in comparison to salt free trials. The reduction in column performance was reaffirmed by Aspen HYSYS and Aspen Plus simulations of the field data, where salt trials resulted in lean MEG purities noticeably less than corresponding salt free experimental trials and simulated predictions. Overall, it was observed that the presence of dissolved salts during operation led to a reduction in MEG mass fraction of the final lean MEG product by on average 7.2%. The impact of dissolved salts on lean MEG purity was successfully predicted by Aspen Plus simulation with an average accuracy of 1.61% through the inclusion of monovalent salt cations using the ELECNRTL equation of state with modified binary parameters. The reduction in lean MEG purity was attributed to boiling point elevation of the MEG-Water solution and the impact of the dissolved salts on the systems vapour liquid equilibrium.

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Section: Ntu Graphical Integrationmentioning

confidence: 99%

Recovery of mono-ethylene glycol by distillation and the impact of dissolved salts evaluated through simulation of field data

Zaboon

Soames

Ghodkay

et al. 2017

Journal of Natural Gas Science and Engineering

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“…29,30 The difference between the original and the modified model lies in the combinatorial contribution that uses the exponent 3/4 in the calculations of the volumetric fraction. 31 All of the parameters of the UNIFAC model used in this study were taken from the literature. 32 In addition to the use of Gibbs energy models to describe the nonideality of solubility data, the experimental results were evaluated through the thermodynamic simulation with artificial neural networks using critical properties and molecular descriptors as independent variables.…”

Section: Introductionmentioning

confidence: 99%

“…As in the UNIQUAC model, the expression for the activity coefficient is also calculated by taking the sum of a combinatorial contribution with a residual one. The modified model (mUNIFAC) is based on empirical modifications to the original model. , The difference between the original and the modified model lies in the combinatorial contribution that uses the exponent 3/4 in the calculations of the volumetric fraction . All of the parameters of the UNIFAC model used in this study were taken from the literature …”

Section: Introductionmentioning

confidence: 99%

Phase Equilibrium Involving Xylitol, Water, and Ethylene Glycol or 1,2-Propylene Glycol: Experimental Data, Activity Coefficient Modeling, and Prediction with Artificial Neural Network-Molecular Descriptors

Galvão

Robazza

Arce

et al. 2018

Ind. Eng. Chem. Res.

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The xylitol molecule is an important building block that can be used in the production of such interesting chemicals as ethylene glycol and 1,2-propylene glycol. The development of productive processes that enable this transformation depends on various experimental and theoretical information. In order to supply part of this demand, this work sought to study the solubility of xylitol in binary liquid solutions formed by water, ethylene glycol, and 1,2-propylene glycol in the temperature range between 293.15 and 323.15 K, covering the entire molar composition range of the solution. The Jouyban–Acree, NRTL, and UNIQUAC models were used in the correlation of experimental data, and the mUNIFAC model was applied in the prediction of experimental data. In addition, an artificial neural network associated with molecular descriptors was developed to simulate the data. Xylitol showed solubility in the pure components with decreasing values in the following order: water, ethylene glycol, and 1,2-propylene glycol. The solubility in binary solutions had intermediate values according to the intermediate concentration values. The models used proved capable of correlating or predicting the experimental data. The artificial neural networks had a satisfactory performance in the data simulation, and the best observed architecture used four layers of the type 7-3-3-1.

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“…The advantage of this method is that there are much fewer functional groups than possible molecules. This paper presents a comparative work between four models (KIKIC et al, 1991;ACHARD et al, 1994;YAN et al, 1999;AZNAR and TELLES, 2001) based on the UNIFAC model to calculate activity coefficient. The assessment was carried out concerning deviations between calculated and experimental data (CIPARIS, 1966;BURNS and FURTER, 1979;MERANDA and FURTER, 1966;SCHMITT, 1975;NISHI, 1975;HASHITANI et al, 1968) of water + ethanol + salt (KAc and CaCl2) systems.…”

Section: Introductionmentioning

confidence: 99%

Comparative work about UNIFAC based models for hydroalcoholic systems with electrolytes

Matugi¹,

Giordano²

2015

Anais Do XX Congresso Brasileiro De Engenharia Química

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An alternative technology for anhydrous ethanol production is extractive distillation with salts such as potassium acetate and calcium chloride. Salting out effects in hydroalcoholic systems may be modeled using group contribution methods such as UNIFAC. This work presents a comparison between these models in the background of anhydrous ethanol production. The evaluated system is a ternary one (water, ethanol and saltpotassium acetate or calcium chloride) whose experimental data were taken from the literature. Although the results depend on reparametrizations carried out for each piece of work, it was observed that the best models (with lower deviations) were the simplest ones, without accounting for medium range interactions or solvation.

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Prediction of electrolyte vapor-liquid equilibrium by UNIFAC-Dortmund

Cited by 17 publications

References 33 publications

Recovery of mono-ethylene glycol by distillation and the impact of dissolved salts evaluated through simulation of field data

Recovery of mono-ethylene glycol by distillation and the impact of dissolved salts evaluated through simulation of field data

Phase Equilibrium Involving Xylitol, Water, and Ethylene Glycol or 1,2-Propylene Glycol: Experimental Data, Activity Coefficient Modeling, and Prediction with Artificial Neural Network-Molecular Descriptors

Comparative work about UNIFAC based models for hydroalcoholic systems with electrolytes

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