Application of the e-NRTL model to electrolytes in mixed solvents methanol-, ethanol- water, and PEG-water

Valverde, J.L.; Ferro, Víctor R.; Giroir‐Fendler, A.

doi:10.1016/j.fluid.2022.113516

Cited by 5 publications

(3 citation statements)

References 62 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Compared to the original NRTL model, the eNRTL model considers the long-range ion–ion interactions described by the unsymmetric Pitzer-Debye–Hiickel model and the short-range ion–molecule interactions described by the NRTL model. The eNRTL model accounts for the association and dissociation of electrolytes and considers the ion–ion, ion–solvent, and ion–solute interactions in mixed systems, so it is widely used to describe various electrolyte systems, including the mean ionic activity coefficients of aqueous strong electrolytes and aqueous organic electrolytes; the phase behavior of weak electrolytes, strong acids, and mixed-solvent electrolytes; the solubilities of zwitterions; the phase equilibrium behavior of ILs; , etc. Simoni et al evaluated the capability of the NRTL, eNRTL, and UNIQUAC models to predict the LLE for three mixed systems containing ILs, including benzene + hexane + [EMIM][Tf 2 N], ethyl tert -butyl ether + ethanol + [EMIM][EtSO 4 ], and benzene + hexane + [DMIM][Tf 2 N].…”

Section: Predictive Molecular Thermodynamic Modelsmentioning

confidence: 99%

Hydrocarbon Extraction with Ionic Liquids

Yu,

Dai,

Liu

et al. 2024

Chem. Rev.

View full text Add to dashboard Cite

Separation and reaction processes are key components employed in the modern chemical industry, and the former accounts for the majority of the energy consumption therein. In particular, hydrocarbon separation and purification processes, such as aromatics extraction, desulfurization, and denitrification, are challenging in petroleum refinement, an industrial cornerstone that provides raw materials for products used in human activities. The major technical shortcomings in solvent extraction are volatile solvent loss, product entrainment leading to secondary pollution, low separation efficiency, and high regeneration energy consumption due to the use of traditional organic solvents with high boiling points as extraction agents. Ionic liquids (ILs), a class of designable functional solvents or materials, have been widely used in chemical separation processes to replace conventional organic solvents after nearly 30 years of rapid development. Herein, we provide a systematic and comprehensive review of the state-of-the-art progress in ILs in the field of extractive hydrocarbon separation (i.e., aromatics extraction, desulfurization, and denitrification) including (i) molecular thermodynamic models of IL systems that enable rapid large-scale screening of IL candidates and phase equilibrium prediction of extraction processes; (ii) structure–property relationships between anionic and cationic structures of ILs and their separation performance (i.e., selectivity and distribution coefficients); (iii) IL-related extractive separation mechanisms (e.g., the magnitude, strength, and sites of intermolecular interactions depending on the separation system and IL structure); and (iv) process simulation and design of IL-related extraction at the industrial scale based on validated thermodynamic models. In short, this Review provides an easy-to-read exhaustive reference on IL-related extractive separation of hydrocarbon mixtures from the multiscale perspective of molecules, thermodynamics, and processes. It also extends to progress in IL analogs, deep eutectic solvents (DESs) in this research area, and discusses the current challenges faced by ILs in related separation fields as well as future directions and opportunities.

show abstract

Section: Predictive Molecular Thermodynamic Modelsmentioning

confidence: 99%

Hydrocarbon Extraction with Ionic Liquids

Yu,

Dai,

Liu

et al. 2024

Chem. Rev.

View full text Add to dashboard Cite

show abstract

“…Thus, in these ternary systems, besides the known parameters for the KDP-water interactions from the previous step, the parameters for the interactions between the alcohols and water are also required. In fact, these parameters have already been published in the literature [42][43][44][45] and are utilized in this work. These binary interaction parameters are listed in Table S2 (Supplementary Information).…”

Section: Sle Thermodynamic Description For Electrolyte Kdp In Single ...mentioning

confidence: 99%

Antisolvent Effects of C1–C4 Primary Alcohols on Solid-Liquid Equilibria of Potassium Dihydrogen Phosphate in Aqueous Solutions

Le,

Nguyen,

Nguyen

et al. 2023

ChemEngineering

View full text Add to dashboard Cite

The focus of this study was to examine antisolvent effects, which hold significance in particulate processes, such as crystallization and precipitation. In the first section, an experimental investigation revealed that C1–C4 primary alcohols significantly reduced the solubility of potassium dihydrogen phosphate (KDP) in water. The solid–liquid equilibria of KDP solutions were determined using an innovative polythermal method, demonstrating time and labor efficiency compared to the traditional isothermal method while maintaining solubility determination quality. This achievement established an efficient tool for high-throughput solvent screening, a crucial aspect of particulate process development. In addition to the experimental approach, in the second part, the influence of these alcohols on KDP solubility was analyzed using the eNRTL thermodynamics model. The model’s estimated parameters confirmed that the addition of these alcohols induced strong non-ideal behavior in the solutions, altered interactions between solute species and solvent components, and reduced KDP solubility. Under the effects of these alcohols, KDP solubility generally increased with the length of the alkyl chain in the added alcohols, although methanol deviated from this observation. Furthermore, the present work also discussed the limitation of the well-known Bromley’s equation, particularly when applied for KDP in alcohol–water mixed solvents. Consequently, binary and ternary systems consisting of KDP, water, and C1–C4 primary alcohols were successfully modeled using eNRTL. Furthermore, it was determined that the obtained model was insufficient for quaternary systems with a higher alcohol content, particularly when high-order interactions were neglected as in the cases of binary and ternary systems. In short, these investigated alcohols have potential for future applications in the design of particulate processes, with a particular emphasis on antisolvent crystallization.

show abstract

“…When high-temperature data is available, there exists many models in literature that can correlate the experimental data with different levels of complexity. Here, a few recent such models are mentioned. − Djamali et al , proposed an extension of the unified theory of electrolytes, for an a priori prediction of the thermodynamic properties to extreme temperatures and pressures, for mixed solvent electrolyte systems. The model was tested against a limited number of available data at the time.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamics and Solubility of Electrolytes in Mixed Solvent Systems at High Temperatures

Djamali

2022

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

A model was proposed (J. Phys. Chem. B201211690339042, DOI: ) for a priori prediction of thermodynamic properties and solubility for ionic solutes in mixed solvent systems up to high temperatures and pressures over the whole composition range of the cosolvent. For input, the proposed model requires only the data at a reference temperature and available solvent auxiliary data. A comparison of the predicted solubility with the corresponding literature data indicates good agreement in all cases to well within the uncertainties of the experimental data. Also, the stoichioetric activity coefficient values are estimated up to 473.15 K. These stoichiometric activity coefficients, over the complete range of mole fraction of the cosolvent, are then extended to all concentrations (0 ≤ m ≤ m sat), and the results are compared with the available data in the literature. The comparison of results with literature shows good agreement.

show abstract

Application of the e-NRTL model to electrolytes in mixed solvents methanol-, ethanol- water, and PEG-water

Cited by 5 publications

References 62 publications

Hydrocarbon Extraction with Ionic Liquids

Hydrocarbon Extraction with Ionic Liquids

Antisolvent Effects of C1–C4 Primary Alcohols on Solid-Liquid Equilibria of Potassium Dihydrogen Phosphate in Aqueous Solutions

Thermodynamics and Solubility of Electrolytes in Mixed Solvent Systems at High Temperatures

Contact Info

Product

Resources

About