Prediction of H2S solubility in [hmim][Pf6], [hmim][Bf4] and [hmim][Tf2N] using UNIQUAC, NRTL and COSMO-RS

Kamgar, Amin; Esmaeilzadeh, Feridun

doi:10.1016/j.molliq.2016.04.110

Cited by 22 publications

(6 citation statements)

References 18 publications

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“…In this context, a priori computational methods capable of predicting thermodynamic data of IL-based systems may be of great utility. The quantum-chemical approach COSMO-RS has demonstrated to present a general suitability to describe thermodynamic properties in systems containing ILs [50], including gas-liquid (GLE) [51][52][53][54], vapor-liquid (VLE) [55][56][57][58][59], liquid-liquid (LLE) [60][61][62][63][64][65] and solid-liquid (SLE) [66][67][68][69][70] equilibrium data.…”

Section: Introductionmentioning

confidence: 99%

On the volatility of aromatic hydrocarbons in ionic liquids: Vapor-liquid equilibrium measurements and theoretical analysis

Palomar

Navarro

Larriba

et al. 2018

Journal of Molecular Liquids

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El acceso a la versión del editor puede requerir la suscripción del recurso Access to the published version may require subscription AbstractThe use of ionic liquids (ILs) as solvent in the liquid-liquid extraction of aromatic compounds is one of their most studied applications. Nevertheless, the recovery of the extracted hydrocarbons has been much less investigated, being a required task to complete the global separation process. Taking into account the negligible vapor pressure of the ILs, this step could be easily carried out by flash distillation, which requires the study of vapor-liquid equilibrium (VLE). In order to study this topic deeper, in this work a systematic analysis of the VLE and vapor-liquid-liquid equilibrium (VLLE) data for {aromatic hydrocarbon + IL} binary mixtures was carried out, from both an experimental and computational point of view. For that, new experimental VLE and VLLE data of 24 {toluene + IL} binary mixtures were

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Section: Introductionmentioning

confidence: 99%

On the volatility of aromatic hydrocarbons in ionic liquids: Vapor-liquid equilibrium measurements and theoretical analysis

Palomar

Navarro

Larriba

et al. 2018

Journal of Molecular Liquids

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“…Further complexity, in comparison to the two-parameter Margules model, and with a theoretical connection to the underlying interactions, is obtained using the non-random-two-liquid theory (NRTL) in which the intermolecular interactions result in differences between local and bulk concentrations, as originally suggested by Wilson’s local composition theory and Here, the τ ij are the normalized local interaction energies between the component i around j relative to those among the component j themselves, which is assumed to be temperature-independent in the present study; G ij represents a weighting factor that accounts for the local composition relative to the overall composition; α ij is a nonrandomness parameter that has been shown to be related to the reciprocal of the coordination number of the lattice, which is expected to be a positive constant of the order 0.1–0.3 for coordination numbers on the order of 6–12. In the present study, α ij is taken to be 0.3 as is often suggested in the literature. ,, …”

Section: Methodsmentioning

confidence: 99%

Prediction of the Synergistic Glass Transition Temperature of Coamorphous Molecular Glasses Using Activity Coefficient Models

et al. 2021

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The glass transition temperature (T g) of a binary miscible mixture of molecular glasses, termed a coamorphous glass, is often synergistically increased over that expected for an athermal mixture due to the strong interactions between the two components. This synergistic interaction is particularly important for the formulation of coamorphous pharmaceuticals since the molecular interactions and resulting T g strongly impact stability against crystallization, dissolution kinetics, and bioavailability. Current models that describe the composition dependence of T g for binary systems, including the Gordon–Taylor, Fox, Kwei, and Braun–Kovacs equations, fail to describe the behavior of coamorphous pharmaceuticals using parameters consistent with experimental ΔC P and Δα. Here, we develop a robust thermodynamic approach extending the Couchman and Karasz method through the use of activity coefficient models, including the two-parameter Margules, non-random-two-liquid (NRTL), and three-suffix Redlich–Kister models. We find that the models, using experimental values of ΔC P and fitting parameters related to the binary interactions, successfully describe observed synergistic elevations and inflections in the T g versus composition response of coamorphous pharmaceuticals. Moreover, the predictions from the NRTL model are improved when the association-NRTL version of that model is used. Results are reported and discussed for four different coamorphous systems: indomethacin–glibenclamide, indomethacin–arginine, acetaminophen–indomethacin, and fenretinide–cholic acid.

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“…The COSMO-RS model, which is based on quantum chemistry calculations, can predict thermodynamic properties of solutions independent of experimental data. , COSMO-RS was used by Mechergui et al to predict H 2 S and CO 2 solubility in four bis(2-ethylhexyl) sulfosuccinate-based ILs, and it was found that the H-bonding interactions in the ILs and those between the gases and ILs have a crucial influence on the solubility. COSMO-RS was also combined with EoS to perform prediction.…”

Section: Theoretical Studiesmentioning

confidence: 99%

Rotten Eggs Revaluated: Ionic Liquids and Deep Eutectic Solvents for Removal and Utilization of Hydrogen Sulfide

Laaksonen

Zhang

et al. 2022

Ind. Eng. Chem. Res.

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Hydrogen sulfide (H2S) is highly toxic and one of the problematic impurities in industrial gas streams, calling for H2S removal down to single-digit ppm levels to protect health and environment, and not to harm to the downstream processes. Here, we discuss the recent developments and challenges of current H2S removal technologies. Furthermore, we present a comprehensive review of H2S removal in ionic liquids (ILs), IL-based solvents/adsorbents/membranes, and deep eutectic solvents (DESs) due to their unique advantages. We analyze theoretical studies to better understand the microscopic details behind H2S removal. We discuss new research on IL/DES-based H2S removal processes from an industrial perspective. Finally, we summarize the utilization of H2S in IL/DES-based systems for the recovery of sulfur and hydrogen, and synthesis of value-added chemicals. This review will provide both general and in-depth knowledge of the achievements, difficulties, and research priorities in developing novel ILs/DESs for efficient and sustainable H2S removal and utilization.

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Prediction of H2S solubility in [hmim][Pf6], [hmim][Bf4] and [hmim][Tf2N] using UNIQUAC, NRTL and COSMO-RS

Cited by 22 publications

References 18 publications

On the volatility of aromatic hydrocarbons in ionic liquids: Vapor-liquid equilibrium measurements and theoretical analysis

On the volatility of aromatic hydrocarbons in ionic liquids: Vapor-liquid equilibrium measurements and theoretical analysis

Prediction of the Synergistic Glass Transition Temperature of Coamorphous Molecular Glasses Using Activity Coefficient Models

Rotten Eggs Revaluated: Ionic Liquids and Deep Eutectic Solvents for Removal and Utilization of Hydrogen Sulfide

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