Impact of extended long-range electrostatics on the correlation of liquid-liquid equilibria in aqueous ionic liquid systems

Marques, Hugo; Castilla, Andrés González de; Müller, Simon; Смирнова, Ирина

doi:10.1016/j.fluid.2023.113765

Cited by 5 publications

(1 citation statement)

References 89 publications

(193 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It was derived for nonsymmetrical mixtures containing molecules of different sizes that can be either polar or nonpolar . Its superior performance over other models is mostly due to its being a local composition model that considers two contribution terms: an entropic term that depends on the size and shape asymmetries of the molecules and an enthalpic term that is related to the intermolecular forces responsible for the effects of mixing. , Based on this, UNIQUAC has been shown to be successful in describing a large array of compounds, such as complex electrolytes like ionic liquids − and noncharged species like heavy alkanes and fatty acids . Therefore, UNIQUAC is an adequate model to obtain the activity coefficients of the selected terpenes and flavonoids.…”

Section: Methodsmentioning

confidence: 99%

Diving into Natural Solvents: A Comprehensive Analysis of Deep Eutectic Systems Based on Terpenes and Flavonoids

Jeremias,

Marques,

Afonso

et al. 2024

J. Chem. Eng. Data

Self Cite

View full text Add to dashboard Cite

Terpenes and flavonoids are secondary metabolites present in plants that display interesting biological properties. In this work, we study six nonionic (type V) natural deep eutectic solvents (NADES), in a total of nine studied, based on three terpenes (d,l-menthol, thymol, and carvacrol), used as hydrogen-bond donors, combined with three flavonoids (flavone, flavanone, and 2′-hydroxychalcone), which act as hydrogen-bond acceptors. These NADES were characterized in terms of their solid–liquid phase diagrams to evaluate their liquid window. The collected data were modeled using the universal quasichemical (UNIQUAC) model, providing a detailed correlation with the nonidealities of these systems. All systems, except for those containing α-terpineol, present large deviations from the ideal behavior, which justifies the use of an excess Gibbs energy model such as UNIQUAC. Thermophysical properties, including mutual water solubility, density, and viscosity, were measured. The three flavonoid-based NADES present very similar densities but very different viscosities, with the flavone-based being the most viscous and the 2′-hydroxychalcone-based being the most fluid, with viscosity increasing with the increase in the flavonoid content. All the studied NADES are hydrophobic, and generally, the water solubility decreases with the flavonoid proportion, with the exception of the flavone:thymol (0.4) NADES. The solubility of water in the selected terpenes and flavonoids is much lower than the solubility of water in the corresponding NADES. For all NADES the eutectic points occurred at small molar fractions of flavonoids. Cytotoxicity assays demonstrate safe use, with a toxicity level like those of starting components.

show abstract