Binary Interaction Parameters Research Articles

Liquid–Liquid Equilibrium Behavior of Ternary Systems Comprising Biodiesel + Glycerol and Triglyceride + Methanol: Experimental Data and Modeling

Having a comprehensive knowledge of phase equilibrium is advantageous for industrial simulation and design of chemical processes. For further acquisition of primary data to facilitate the separation and purification of waste oil biodiesel systems, a liquid–liquid equilibrium (LLE) tank is deployed for the ternary system of waste oil biodiesel + methanol + glycerin, thereby enhancing the precision and efficiency of the process. The phase equilibrium system was constructed under the influence of atmospheric pressure at precise temperatures of 303.15 K, 313.15 K, and 323.15 K. The equilibrium components of each substance were analyzed by employing high-temperature gas chromatography, a sophisticated analytical method that enables the identification and quantification of individual components of a sample. Moreover, the ternary liquid–liquid equilibrium data were correlated by implementing the NRTL and UNIQUAC activity coefficient models. Subsequently, the binary interaction parameters of the ternary system were derived by conducting regression analysis. The experimental data demonstrated that the presence of lower methanol content in the system resulted in nearly immiscible biodiesel and glycerol phases, which ultimately facilitated the separation of biodiesel and glycerol. Conversely, with the increase in methanol content, the mutual solubility of biodiesel and glycerol was observed to increase gradually. The results showed that the calculated values of the NRTL and UNIQUAC models aligned well with the experimental values. The root-mean-square deviations of the NRTL and UNIQUAC models at 313.15 K were 2.76% and 3.56%, respectively.

Phase behavior of supercritical CO2 + nonionic ethoxylated surfactants + methanol: Experimental data and modeling with PC-SAFT equation of state

The use of surfactants for oil and gas purposes has been explored and extensively applied. However, such systems' thermodynamic and predictability behavior still needs further investigation. This work aims to describe the phase behavior of the systems composed of nonionic ethoxylated surfactants (nonylphenyl ethoxylated surfactants—IGEPAL CO-630 and CO-720) + carbon dioxide (CO2) with additional methanol in wide ranges of temperature (T = 313 to 413 K), pressure (P = 0.8 to 54.8 MPa), and CO2 molar compositions (up to 90.0 %). It was observed for all systems studied that CO2 solubility was inversely proportional to temperature and the number of ethoxylated units for pure surfactants. The addition of methanol greatly increases the overall CO2 solubility. The thermodynamic modeling through the PC-SAFT equation of state was also evaluated. Bubble pressure deviations of 13.63 % and 13.49 % were obtained for pure IGEPAL CO-630 and IGEPAL CO-720 + CO2, respectively, and 12.63 % for the ternary system (IGEPAL CO-720 + methanol + CO2). A new set of binary interaction parameters was also provided for IGEPAL CO-630 and IGEPAL CO-720 + CO2.

Phase behaviour and internal mechanism of action of two solvents for the separation of butanol isomers from industrial wastewater

Industrial wastewater usually contains large amounts of butanols which form azeotropic mixtures with water. Efficiently and cleanly separating these azeotropes while saving energy is an urgent problem to solve. This study used two types of solvents to measure the ternary liquid-liquid equilibrium (LLE) data for extracting n-butanol, sec-butanol, and tert-butanol from water at 298.2 K and 101.3 kPa. The obtained data was correlated with NRTL and UNIQUAC models to obtain relevant binary interaction parameters. The reliability of the binary interaction parameters was verified using a Gibbs energy topology-based mixture surface analysis method. The root mean square deviations of the two models were less than 0.0061 and 0.0072, respectively, indicating that both the NRTL and UNIQUAC models could correlate the experimental data well. The extraction performance was evaluated using the distribution coefficient (D) and the separation factor (S). Isopentyl acetate showed better extraction performance, and the differences in the molecular structures of butanols also showed regularity during the extraction process. Combined with quantum chemistry calculations, the hydrogen bond donors and acceptors between six ternary systems were analyzed using the COSMO-SAC method. The intermolecular interaction energies were calculated using the Dmol3 module. Finally, through IGMH and AIM analysis, it was proved that the difference in hydrogen bond strength between isopentyl acetate/ethyl acetate and butanols with different molecular structures is the reason for this difference. This study provides basic data and parameters for the design of butanols extraction processes through a combination of experiments and quantum chemistry calculations.

Thermodynamic and quantum chemical investigation of MIBK as a liquid phase extraction solvent for separating pyridine compounds from water

Pyridine compounds play a crucial role in the synthesis of fine chemicals and pharmaceuticals; however, the generation of a large amount of wastewater may pose a threat to the ecological environment and human health. Considering environmental factors and economic benefits, it is essential to explore efficient methods for separating pyridine compounds from water. In this study, pyridine compounds were separated from water by liquid–liquid extraction using MIBK as solvent. Liquid-liquid equilibrium (LLE) data for the ternary system water + pyridine compounds(pyridine, 2-methylpyridine, 3-methylpyridine, 2,6-dimethylpyridine, and 2,4,6-trimethylpyridine) + MIBK were measured at 303.2 K and 101.3 kPa. Subsequently, the distribution coefficient (D) and separation factor (S) were calculated based on the obtained data, serving as indicators to evaluate the performance of the extractant. The LLE data were then correlated with NRTL and UNIQUAC models to obtain binary interaction parameters. The accuracy of the regressed binary interaction parameters was assessed through Gibbs energy topology analysis. To explore the intrinsic mechanism of extraction between MIBK and pyridine or alkylpyridines, the σ-profile was used to investigate the interaction form between MIBK and pyridine or alkylpyridines. Based on this, quantum chemical calculations and wave function analysis were used to reveal the molecular-level separation mechanism. The interaction behavior of the MIBK and pyridine or alkylpyridines systems was systematically investigated. The results indicate that van der Waals forces are the main intermolecular interactions, and it is through these strong forces that MIBK can efficiently separate pyridine and alkylpyridines from water.

Influence of water on the properties of hydrophobic deep eutectic solvent

Deep eutectic solvent (DES) shows excellent absorption performance in the field of CO2 capture. It is considered as a new green absorption solvent to replace monoethanolamine. In the industry, the presence of water not only affects the structural stability of the solvent, but also affects its thermophysical properties. In this work, three kinds of hydrophobic DES were prepared. Based on the study of their structural characteristics and thermal stability, the density and viscosity of DES with water mixture were measured in the temperature range of 298.15 ∼ 338.15 K at atmospheric pressure. It was demonstrated that the trace water did not destroy the structure of DES, but it formed hydrogen bonds with DES. The increase water destroyed the structure of DES and formed hydrogen bonds with hydrogen bond donor (HBD) and hydrogen bond acceptor (HBA), respectively. Moreover, the hard sphere model was applied to study the viscosity, and after introducing the binary interaction parameter, the average absolute relative deviation of the mixture reduced to 4.4 ∼ 7.7 %.

Predicting the density and viscosity of deep eutectic solvents at atmospheric and elevated pressures

Deep eutectic solvents (DESs) are promising and sustainable substitutes for organic solvents in various applications. The knowledge of their density and viscosity at different temperatures and pressures is crucial for the corresponding process design. However, most literature primarily focuses on predicting these properties at atmospheric pressure. In this study, we employed the perturbed chain polar statistical associating fluid theory (PCP-SAFT) model and entropy scaling method to predict DESs’ density and viscosity at atmospheric and elevated pressures. 2831 density data points of 38 DESs and 1018 viscosity data points of 31 DESs at different temperatures and pressures were used to evaluate the accuracy of the applied methods. The pure component PCP-SAFT parameters of choline chloride (ChCl) were regressed using density data of ChCl-based DES at various temperatures and pressures. It was found that the PCP-SAFT model can provide satisfactory density predictions for DESs at atmospheric pressure, even without using the system-specific binary interaction parameter (kij=0). However, accurate viscosity prediction at atmospheric pressure for DESs necessitated the inclusion of the binary interaction parameter (kij=aijT+bij) in the PCP-SAFT model. The system-specific coefficients aij andbij, derived from experimental data at atmospheric pressure, were used to predict the density or viscosity of DES at elevated pressures. Accurate predictions for density were observed across the entire pressure range, whereas effective viscosity predictions were confined to a specific pressure range.

Water content in CO2–CH4 mixtures: New saturation setup and measurements using a quartz-crystal microbalance.

This study presents experimental data on water content in CO2, methane, and their mixtures. A new saturation process was developed using a PVT cell connected to a variable-volume cylinder filled with deionized water. Dry gas with a known composition was injected into the cylinder, and the temperature and pressure conditions were adjusted accordingly. The water content of the saturated gas was then analyzed using a quartz-crystal microbalance (QCM). Various mixtures with different CO2 and methane mole ratios were investigated at different pressures for a given temperature. The PC-SAFT and CPA equations of state were applied to correlate the moisture data. The association scheme employed included 2B, 3B, and 4C types, considering the cross-association between water and CO2. The results for pure methane showed that the water content increased as the pressure decreased across all pressure ranges. However, for pure CO2 above 70 bar, the water content increased due to the condensation behavior of CO2. The same trend was observed for mixtures, where the water content increased with increasing pressure for CO2 mole fractions above 0.74. For all the systems studied, the PC-SAFT and CPA equations of state successfully correlated the water content data using a single constant binary interaction parameter and considering the cross-association between water and CO2.

Modelling of the equilibrium of supercritical CO2 + lavender essential oil with Aspen Plus®

This study describes the procedure to calculate the equilibrium data of supercritical CO2 extraction of lavender essential oil (LEO) by using the commercial Aspen Plus® simulator and RK-Aspen thermodynamic package. From the experimental and bibliographic data, properties of pure compounds and the binary interaction parameters could be determined. A plant was also designed to calculate the solubility of LEO from the model obtained and the effectiveness of this tool to predict solubility data was verified, with model values very close to those determined experimentally; the maximum value was 22.6 kg LEO/m3 CO2 at 40 ºC and 180 bar. These results allowed us to study the influence of the number of stages in the extractor as well as the ratio between solvent and raw material (S/F). The proposed model can be useful to make a preliminary study of the supercritical extraction of other oils avoiding the determination of specific equilibrium data.

Molecular dynamics study of the thermodynamic properties of triglyceride/methanol mixtures in the presence of cosolvent

Biodiesel is a renewable source of energy that has the potential to replace fossil fuel-based resources. It is produced via the transesterification reaction in which a triglyceride reacts with methanol in the presence of a catalyst. Cosolvents are usually added to the reactants in transesterification to improve the mutual solubility of methanol and triglycerides and to create a single phase. The commonly used cosolvents in transesterification include tetrahydrofuran (THF) and diethyl ether (DEE). Understanding the thermodynamic properties of this system is important in the selection of cosolvent. In this study, molecular dynamics simulations were used to study the mixing behavior between the components of ternary mixtures of triolein/methanol/THF and triolein/methanol/DEE via the application of Flory-Huggins theory of solutions. A simple approach to calculation of the Flory-Huggins interaction parameters is used in which the mixing energy is derived from averaged non-bonded pair interaction energies. Apart from pure triolein, these ternary systems resemble the experimentally studied ternary systems employing various plant-based oils. The binary interaction parameters, Gibbs Free energy and chemical potentials of the components were calculated to study the mixing behavior. Our results show that along the experimental phase boundary the binary interaction parameters remain relatively unchanged with a deviation observed at the highest volume fractions of triolein where the highest binary interactions were observed indicating the possibility of phase separation. The Gibbs energy of mixing for the systems changed from positive to negative as one moves from two phase to single phase part of the ternary system as expected and in agreement with experimental data. The chemical potentials of the ternary mixture components were calculated from the partial derivatives of the Gibbs free energy of mixing. The activities calculated from Flory-Huggins chemical potentials were compared to those calculated using the UNIFAC model. There is good agreement between the two, with both able to predict a single and biphasic mixture. However, disagreements are noted at low and high concentrations of triolein.

Study on separation of acetonitrile and methanol azeotropic system using tetraethylammonium chloride-based deep eutectic solvents

Large quantities of waste streams containing mixed acetonitrile (ACN) and methanol (MeOH) are generated during pharmaceutical and chemical production. The polarity of these two substances is extremely similar, resulting in the formation of an azeotrope at room temperature and atmospheric pressure. In this study, deep eutectic solvents (DESs) were selected as extractants for the separation of ACN-MeOH binary azeotrope. To obtain suitable DESs, the σ-profiles of ACN, MeOH, DESs were calculated using the COSMO-SAC model, and the results demonstrated that the DESs synthesized when tetraethylammonium chloride (TEAC) was chosen as the hydrogen bond acceptor (HBA) and acetamide as the hydrogen bond donor (HBD) could effectively break the azeotropy of ACN and MeOH. Therefore, four DESs were synthesized with molar ratios of TEAC: acetamide = 1: n (n = 1, 2, 3, 4) for subsequent ACN-MeOH-DESs ternary vapor–liquid phase equilibrium (VLE) experiments at 101.3 kPa to determine the optimal extractant. The measured VLE data revealed the higher separation of DES TEAC-2acetamide on the ACN-MeOH binary azeotrope compared with other DESs. Afterward, the NRTL model was adopted to calculate the binary interaction parameters between ACN/MeOH and DESs. The results of the fitting indicated agreement with the experimental data. Finally, the separation mechanism was further analyzed using the interaction energy analysis, improved independent gradient model (IGMH), and the theory of atoms in molecules (AIM). The results indicated that the strong interaction between DESs and MeOH is the primary factor in the ability of DESs to break the azeotrope of the system.

Crystallization risk of aromatic compounds in LNG production. Part II: The solubility of p-xylene in methane-rich mixtures down to cryogenic temperatures

New measurements of solubility of solid p-xylene in solvents methane and (90%mol/mol)methane + (10%mol/mol)ethane have been carried out using a cryogenic apparatus and adopting a static-analytic method for temperatures from 273 K down to 128 K at nominal pressures of 3 and 6 MPa. Measured solid-liquid and solid-vapor equilibria have been compared to literature values of solubility of solid p-xylene in methane-rich phases and to modeling results obtained by coupling a cubic equation of state and a model for the solid phase. Results confirm the conclusions reported in our previous study of this system that evidenced of a non-monotonic variation of the solubility of p-xylene with temperature when crossing the critical region of the solvent and that binary interaction parameters regressed on vapor-liquid equilibrium can be used for predicting the solubility at cryogenic conditions.

Prediction of ionic liquid solubilities in supercritical CO2 + co-solvent systems using Peng–Robinson equation of state with accurate critical temperature

Supercritical fluid deposition (SCFD) using supercritical carbon dioxide (CO2) to impregnate substrates with ionic liquids (ILs) has attracted considerable attention for the preparation of porous-supported ILs. Because ILs are generally insoluble in pure CO2, it is essential to estimate the solubilities of ILs in supercritical CO2 + co-solvent systems for developing the SCFD process. In this study, a methodology was developed to predict the solubility of ILs in supercritical CO2 with co-solvents using the corresponding binary phase-equilibrium data. For the prediction, the binary interaction parameters for the Peng–Robinson equation of state (PR-EoS) were determined using the correlations to each phase-equilibrium system (i.e., IL + CO2, CO2 + co-solvent, and IL + co-solvent). The predictive model using the PR-EoS, which included a re-determined critical temperature as a pure component parameter of ILs, could reproduce the effects of the temperature, pressure, and co-solvent concentration on the IL solubilities in the supercritical fluid phase without any fitting parameters for the ternary systems. The average absolute relative deviations based on the logarithmic scale for the predictions were <23 %, indicating that the methodology was acceptable for describing the IL solubilities in the supercritical CO2 + co-solvent system.

Study on separation of methanol and dimethyl carbonate azeotropic system with deep eutectic solvents

Dimethyl carbonate (DMC) is an important diesel and gasoline additive that is also a low-toxic and environmentally friendly chemical raw material. However, it will form an azeotrope with methanol (MeOH) during the actual chemical production process. Therefore, separating high-purity DMC from the azeotrope is of significance. In extractive distillation, deep eutectic solvents (DESs) have demonstrated superior separation performance as green extractants. This study calculated the σ-profiles of DMC, MeOH, and DESs by the COSMO-SAC model to examine the most appropriate DES for the MeOH and DMC separation. Eventually, DES1(1:2 choline chloride (ChCl): malonic acid (MA)), DES2(1:2 ChCl: urea), DES3(1:2 ChCl: glycerol (G)), DES4(1:2 ChCl: ethylene glycol (EG)), DES5(1:2 ChCl: pyruvic acid (PA)) were designated as preferred extractants. The vapor pressures of five DESs at different temperatures were determined using a thermogravimetric analyzer, while their critical properties, normal boiling points, and acentric factors were predicted. The vapor–liquid equilibrium (VLE) data measured for DMC + MeOH + DESs ternary systems at 101.3 kPa showed that the addition of 15 mol % of any of the five DESs could successfully break the azeotrope and DES2 achieved a higher degree of separation in the MeOH-DMC binary azeotrope compared to the other DESs evaluated. The binary interaction parameters between MeOH/DMC and DESs were calculated through the NRTL (Non-Random Two-Liquid) model, and the fitting results were found to be consistent with the experimental data. The mechanism of the MeOH-DMC separation by DES2 was elucidated through quantum chemical (QC) calculations. The improved independent gradient model (IGMH) and the theory of atoms in molecules (AIM) demonstrated that the stronger interaction between DES2 and MeOH molecules is the key for DES2 to break the azeotrope of the system.

Phase behavior and intermolecular interaction analysis of the ternary system of water + 2-methylpyridine + octanols from 303.2 K to 323.2 K

Wastewater from coking and pharmaceutical processes often contain a significant amount of 2-methylpyridine, which forms an azeotropic mixture with water. Effectively and cleanly separating 2-methylpyridine from wastewater while conserving energy and obtaining high purity products is an urgent challenge. In this study, ternary liquid-liquid equilibrium (LLE) data for the extraction of 2-methylpyridine from wastewater were measured using three distinct solvents at temperatures of 303.2 K, 313.2 K, and 323.2 K. The obtained ternary data were subsequently correlated with thermodynamic models (NRTL and UNIQUAC) to get relevant binary interaction parameters, bridging a gap in Aspen Plus simulations of 2-methylpyridine separation by octanol solvents. Furthermore, the GUI tool was used to validate these parameters and the results confirmed the reliability of the obtained parameters. It was observed that as the temperature increased, the extraction performance of all systems decreased, indicating that elevated temperature are not conducive to the extraction process. Among the various components, iso-octanol showed the highest separation factor indicating better extraction efficiency of 2-methylpyridine. Additionally, this study integrated quantum chemical calculations to reveal the interaction mechanisms between different solvents, 2-methylpyridine, and water at the microscopic level. The computational results indicated that iso-octanol exhibited the most robust binding affinity with 2-methylpyridine, suggesting that iso-octanol has more excellent extraction properties.

Determination and correlation of LLE data for n-hexane, ethyl acetate and different extractants

In order to separate n-hexane/ethyl acetate (EA) produced in industrial production, the liquid–liquid extraction was used to separate the azeotropic system with sulfolane, 1,2-propanediol and dimethyl sulfoxide (DMSO) as extractants. The liquid–liquid equilibrium (LLE) data of the n-hexane + EA + sulfolane/1,2-propanediol/DMSO were measured at 303.15 K, 313.15 K and 323.15 K. The extraction capacity of the extractants were evaluated by the distribution coefficient (D) and separation factor (S). The LLE data were correlated using the NRTL and UNIQUAC thermodynamic models to obtain binary interaction parameters. The root mean square deviation (RMSD) were all less than 0.02 indicating that the two models were suitable for the phase equilibrium behavior. GUI-MATLAB software was used to test the reliability of the regressed binary interaction parameters. The Dmol3 module of the Materials Studio was used to analyze σ-profile of n-hexane, EA and extractants and to assess the interaction energy between the components. The results show that sulfolane is the best extractant for the separation of n-hexane + EA.

Solubility of fructose and sucrose in mixtures of methanol and water: Experiment and application of equations of state and activity coefficient model

Beyond biochemical functions, carbohydrates have great industrial and economic importance. To improve industrial processes and to develop new applications for these substances, the knowledge of their solubility behavior in different solutions is often necessary. Therefore, the purpose of this work was to collect experimental data on the solubility of fructose and sucrose in hydroalcoholic solutions of methanol and water, using a chromatographic method. The solubility was evaluated for the entire mole fractions of the binary mixture covering the temperatures from 298.15 K to 323.15 K. The results indicated that the chromatographic method is suitable for determining sugar concentration, but it implies an increased uncertainty over the results. The solubility of both sugars was low in methanol-rich binary mixtures, rising with the increasing proportion of water. Greater dependence of the solubility as a function of the composition of the binary mixture was observed for sucrose, indicating stronger molecular interaction and therefore greater deviation from ideality. The NRTL activity coefficient model and the PC-SAFT and CPA equations of state were successfully employed to correlate the solid-liquid equilibrium. The binary interaction parameters were optimized as a function of temperature. The NRTL model has shown greater deviations than those presented by the equations of state. Meanwhile, the equations of state have presented a similar performance.

Thermodynamics of the Eu(III)-Mg-SO4-H2O and Eu(III)-Na-SO4-H2O systems. Part II: spectroscopy experiments, complexation and Pitzer/SIT models.

A time-resolved laser fluorescence spectroscopy (TRLFS) study was carried out to investigate the Eu(III)-SO4 complexation at room temperature over a wide range of Na2SO4 concentrations (0-2 mol kg-1). Spectroscopic observations confirm the step-wise formation of the aqueous complexes Eu(SO4)+, Eu(SO4)2- and Eu(SO4)33- over the investigated Na2SO4 concentrations. Combining TRLFS data obtained in this study and solubility data reported in Part I of this work for the Eu2(SO4)3-Na2SO4-H2O and Eu2(SO4)3-MgSO4-H2O systems, thermodynamic and activity models were derived based on the SIT and Pitzer formalisms. A combination of the geochemical calculation codes PhreeqC (SIT), PhreeSCALE (Pitzer) and the parameter estimation code PEST was used to determine the solubility products of Eu2(SO4)3·8H2O(cr) and Na2Eu2(SO4)4·2H2O(cr), stability constants of the Eu(III)-SO4 complexes (β0i), and the specific binary and ternary interaction parameters (εij, β(0)ij, β(1)ij, Cϕij, θik, Ψijk) for both activity models. The thermodynamic constants determined in this work are discussed with reference to values available in the literature.

Liquid-liquid equilibria of Aliquat 336 + green solvents + water for replacement of petroleum-based solvents: Intramolecular analysis and thermodynamic behavior

The investigations of Aliquat 336 dissolved in green solvents: corn oil, rice bran oil, and sunflower oil, compared with toluene and kerosene to replace the petroleum-based solvents. Liquid-liquid equilibria of adjusted pH water + Aliquat 336 + solvents were evaluated at 303.2 K, 313.2 K, and 323.2 K and 0.1 MPa. The mass fraction of Aliquat 336 was carried out in the range 25–75 wt%. The performance of solvents was explored through the distribution coefficient (D) and selectivity factor (S). The Van’t Hoff, Jouybran – Acree model, modified Jouybran - Acree - Van’t Hoff, and nonrandom two liquid (NRTL) models were investigated. The mixed Gibbs free energy topology (GM(L)) analysis was applied to verify the accuracy of binary interaction parameters from the model. It is seen that corn oil at 303.2 K proved to be the most efficient solvent to dilute Aliquat 336. As verified by the good, correlated root mean square deviations and the GM(L) analysis, the NRTL model fits in well with the tie-line experimental data. The density functional theory reveals the stronger molecular interaction between Aliquat 336 and green oils than petroleum-based solvents. In line with the properties effect, the dielectric constants and viscosity are seen to further support the experimental results.

ОЦЕНКА ПАРАМЕТРОВ БИНАРНОГО ВЗАИМОДЕЙСТВИЯ КОМПОНЕНТОВ БУТЕН-ДИВИНИЛЬНОЙ ФРАКЦИИ С АЦЕТОНИТРИЛОМ

An analysis of data on the vapor-liquid equilibrium of a mixture of C4 hydrocarbons in the pres-ence of an extractant - acetonitrile - was performed. The values of the binary interaction param-eters of the NRTL and UNIFAC models for the components of a mixture of C4 and acetonitrile are estimated

Generalized Pitzer-Debye-Hückel (PDH) Framework for the Deep Eutectic Solvent Assisted Extraction of Europium (III), Americium (III), and Uranium (VI)

ABSTRACT This study focuses on modeling of deep eutectic solvents (DESs) assisted liquid-liquid-extraction of Am(III), U(VI), Eu(III). In the present work, DESs are having tri – n octyl phosphine oxide (TOPO) and choline chloride acetate as hydrogen bond acceptor and malonic acid, oxalic acid and glycolic acid as hydrogen bond donor. The UNIQUAC-extended-PDH* model is used in the extraction formulation incorporating weak long-range interactions and short-range interactions. Metaheuristic algorithm, such as genetic algorithm, is employed for the determination of thermodynamically consistent binary interaction parameters using a pool of 40 tielines across six systems. The estimation of efficiency evaluation and extraction quantification contributes to a deeper understanding of the behavior of deep eutectic solvents in the extraction of lanthanides and actinides.