High-pressure behavior of 2-hydroxyethylammonium acetate ionic liquid: Experiment and molecular dynamics

Ghahramani, S.; Yousefi, Fakhri; Hosseini, Sayed Mostafa; Aparício, Santiago

doi:10.1016/j.supflu.2019.104664

Cited by 10 publications

(2 citation statements)

References 32 publications

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“…In recent years, molecular simulations have attracted researchers, due to the high cost and difficulties of experimental approaches, for estimating parameters such as the solubility, free energy of solubility, diffusion coefficient, etc. [10,[20][21][22][23][24][25][26][27][28]. Also, molecular dynamics (MD) simulation has been widely used for studying the solvation properties [29], the solubility of hydrocarbons in supercritical environments [30], the energy of solvation [31,32], the transport properties of nanofluids [33], aspects of fuel phase change under supercritical environments [34], and the solubility parameter in ionic liquids [35], attracting many researchers in various fields.…”

Section: Introductionmentioning

confidence: 99%

Supercritical Methanol and Ethanol Solubility Estimation by Using Molecular Dynamics Simulation

et al. 2023

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Solubility plays a crucial role in arranging extraction operations. Among solvents, supercritical methanol and ethanol have distinct extraction applications; thus, investigating their solubility parameters is crucial. This study investigates the solubility parameters of supercritical methanol and ethanol using molecular dynamics simulation at variable temperatures and pressures. The predicted solubility parameters for the solvents match the theoretical data. In this case, the root mean square error values for supercritical methanol and sub‐/supercritical ethanol were 0.6934 and 1.0643, respectively. To realize the electrostatic and van der Waals interactions, the Ewald and atom‐based summation methods were used, respectively. Also, this study shows that improving the density linearly enhances the solubility.

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Section: Introductionmentioning

confidence: 99%

Supercritical Methanol and Ethanol Solubility Estimation by Using Molecular Dynamics Simulation

et al. 2023

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“…Nevertheless, IL mixture surface tension experimental data are still scarce in the literature . To the best of our knowledge, there are only experimental data for AIL mixtures. − In the literature, there are physicochemical experimental data for pure PILs − and solvent + PIL systems. , …”

Section: Introductionmentioning

confidence: 99%

Binary Mixture of Double Protic Ionic Liquid: Density, Viscosity, Refractive Index, Surface Tension, and Derivative Properties

et al. 2021

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This work presents density (ρ), dynamic viscosity (η), refractive index (n D ), and surface tension (γ) experimental data for three pure protic ionic liquids: 2-hydroxyethylammonium acetate ([2-HEA][Ac]), bis(2-hydroxyethyl)ammonium acetate ([BHEA][Ac]), and bis(2 hydroxyethyl)ammonium butyric ([BHEA][Bu]), along with experimental data for two binary systems, as follows: ([2-HEA][Ac] + [BHEA][Ac]) and ([2-HEA][Ac] + [BHEA][Bu]), at a temperature range of T = 278.15 to 343.15 K and atmospheric pressure (101.3 kPa). For the ([2-HEA][Ac] + [BHEA][Ac]) binary system, excess volume and refractive index deviation values are negative, while for the ([2-HEA][Ac] + [BHEA][Bu]) binary system are positive. For the first, there is a volume contraction, with higher probability of ion interactions. For the latter system, an expansive trend and lower ion interactions were found when compared to the ([2-HEA][Ac] + [BHEA][Ac]) system. Viscosity deviations values show a negative behavior for both binary systems studied. These results could indicate the predominance of dispersive forces. Furthermore, for the [2-HEA][Ac] + [BHEA][Ac] system, surface tension deviation values are positive. On the other hand, for the [2-HEA][Ac] + [BHEA][Bu] system this derivative property are negative. From these results, the [2-HEA][Ac] + [BHEA][Ac] binary system could be characterized by presenting prevalent dispersion forces and an unequal distribution of the mixture components between the bulk and interface.

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TiO2 nanostructures synthesized by electrochemical anodization in green protic ionic liquids for photoelectrochemical applications

Sánchez-García

Silva

Fernández‐Domene

et al. 2023

Ceramics International

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High-pressure behavior of 2-hydroxyethylammonium acetate ionic liquid: Experiment and molecular dynamics

Cited by 10 publications

References 32 publications

Supercritical Methanol and Ethanol Solubility Estimation by Using Molecular Dynamics Simulation

Supercritical Methanol and Ethanol Solubility Estimation by Using Molecular Dynamics Simulation

Binary Mixture of Double Protic Ionic Liquid: Density, Viscosity, Refractive Index, Surface Tension, and Derivative Properties

TiO2 nanostructures synthesized by electrochemical anodization in green protic ionic liquids for photoelectrochemical applications

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