Calculation of the Binary Interaction and Nonrandomness Parameters of Nrtl, Nrtl1, and Nrtl2 Models Using Genetic Algorithm for Ternary Ionic Liquid Systems

Vakili‐Nezhaad, Gholamreza; Vatani, Mostafa; Asghari, Morteza

doi:10.1080/00986445.2012.740533

Cited by 9 publications

(4 citation statements)

References 35 publications

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“…In addition, COSMO-RS, a quantum chemical-based thermodynamic prediction model, was used to investigate the molecular interactions of water and ionic liquids. The advantage of COSMO-RS [48,49], compared to the widely used Non-Random Two Liquid (NRTL) thermodynamic model used [50,51] is that not only it can predict the activity coefficients of water in ionic liquids, but it also can provide the sigma profile and potential of pure compounds, and predictions of thermodynamic properties such as excess enthalpy and entropies. The -profile can be used to understand the behavior of the molecule in terms of their polarity, while the -potential describes the likeliness of the molecules studied to interact with other molecules that have a charge density [px( )] and polarity [48,49].…”

Section: Introductionmentioning

confidence: 99%

Assessing the activity coefficients of water in cholinium-based ionic liquids: Experimental measurements and COSMO-RS modeling

Khan

Kurnia

Sintra

et al. 2014

Fluid Phase Equilibria

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a b s t r a c tThe vapor liquid-equilibrium of water + ionic liquids is relevant for a wide range of applications of these compounds. It is usually measured by ebulliometric techniques, but these are time consuming and expensive. In this work it is shown that the activity coefficients of water in a series of cholinium-based ionic liquids can be reliably and quickly estimated at 298.15 K using a humidity meter instrument. The cholinium based ionic liquids were chosen to test this experimental methodology since data for water activities of quaternary ammonium salts are available in the literature allowing the validation of the proposed technique.The COSMO-RS method provides a reliable description of the data and was also used to understand the molecular interactions occurring on these binary systems. The estimated excess enthalpies indicate that hydrogen bonding between water and ionic liquid anion is the dominant interaction that governs the behavior of water and cholinium-based ionic liquids systems, while the electrostatic-misfit and van der Walls forces have a minor contribution to the total excess enthalpies.The results here reported show that water activity measurements allow a quick scan for selecting ionic liquids according to their behavior in mixtures with water.

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Section: Introductionmentioning

confidence: 99%

Assessing the activity coefficients of water in cholinium-based ionic liquids: Experimental measurements and COSMO-RS modeling

Khan

Kurnia

Sintra

et al. 2014

Fluid Phase Equilibria

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“…In a recent work we introduced this method for other systems and calculated the parameters of NRTL, NRTL1 and NRTL2 models [12]. The results, in terms of rmsd for NRTL, NRTL1, and NRTL2 models were satisfactory and the rmsd results for these models show that NRTL1 can predict the LLE calculations with more accuracy than the original NRTL and NRTL2 activity coefficient models.…”

Section: Introductionmentioning

confidence: 97%

Application of Genetic Algorithm to Calculation of Three-Suffix Margules Parameters in Ternary Extraction Ionic Liquid Systems

VAKİLİ-NEZHAAD¹,

VATANİ²

2014

International Journal of Thermodynamics

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The genetic algorithm is a powerful and effective tool and can be used to calculate fitting parameters of activity coefficient models in equilibrium systems. In previous work, the parameters of non-random two liquid, (NRTL) and two-suffix Margules models were calculated for 20 ternary extraction ionic liquid systems using the genetic algorithm method. This work is continuation of recent paper, in which the adjustable parameters of three-suffix Margules model have been calculated for considered ternary systems. For each system, the values of adjustable parameters along with the root mean square deviations (rmsd) are calculated. While the overall values of rmsd for 169 tie-lines in NRTL and two-suffix Margules models were 0.0039 and 0.0195 respectively, the overall rmsd value in three-suffix Margules model is 0.0091 and illustrate that also this model can be useful in prediction of phase behavior of liquid-liquid equilibrium in these systems.

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“…They also reported their data and compared their data for various systems (including vapor liquid equilibrium, vapor-liquidliquid equilibrium, and liquid-liquid equilibrium) form the literature. In some other studies, GA was successfully applied for estimation of interaction parameters of other complex models for systems of LLE containing ionic liquids and also for modeling of viscosity of crude oil binary blends (Vatani et al 2012;Vakili-Nezhaad et al 2013;Vakili-Nezhaad et al 2014;Al-Maamari et al 2015).…”

Section: Introductionmentioning

confidence: 99%

Optimization of Process Design Problems Using Differential Evolution Algorithm

2016

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A modified differential evolution algorithm (MDE) has been used for solving different process related design problems (namely calculation of the NRTL and Two-Suffix Margules activity coefficient models parameters in 20 ternary extraction systems including different ionic liquids and reactor network design problem). The obtained results, in terms of root mean square deviations (rmsd) for these models are satisfactory, with the overall values of 0.0023 and 0.0170 for 169 tie-lines for NRTL and Two-Suffix Margules models, respectively. The results showed that the MDE algorithm results in better solutions compared to the previous work based on genetic algorithm (GA) for correlating liquid-liquid equilibrium (LLE) data in these systems. MDE also outperformed DE algorithm when tested on reactor network design problem with respect to convergence and speed.

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Calculation of the Binary Interaction and Nonrandomness Parameters of Nrtl, Nrtl1, and Nrtl2 Models Using Genetic Algorithm for Ternary Ionic Liquid Systems

Cited by 9 publications

References 35 publications

Assessing the activity coefficients of water in cholinium-based ionic liquids: Experimental measurements and COSMO-RS modeling

Assessing the activity coefficients of water in cholinium-based ionic liquids: Experimental measurements and COSMO-RS modeling

Application of Genetic Algorithm to Calculation of Three-Suffix Margules Parameters in Ternary Extraction Ionic Liquid Systems

Optimization of Process Design Problems Using Differential Evolution Algorithm

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