Thermodynamic and spectroscopic study of binary mixtures of n-butylammonium oleate ionic liquid + alcohol at T = 288.15–308.15 K

Olivieri, Gustavo Vieira; Cunha, Carolina Sarem da; Martins, Lilian dos Santos; Paegle, Pedro Ainis M.; Nuncio, Satya Dias; Morandim-Giannetti, Andreia de Araújo; Tôrres, Ricardo Belchior

doi:10.1007/s10973-017-6801-7

Cited by 19 publications

(10 citation statements)

References 43 publications

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“…As a continuation of our thermodynamics studies containing ionic liquids, − in this work, experimental data of density and speed of sound were obtained for the binary systems {1-butyl-3-methylimidazolium hexafluorophosphate [BMIM][PF 6 ] ionic liquid + methanol, or + acetonitrile, or + tetrahydrofuran, or + formamide, or + N , N -dimethylformamide, or + dimethylsulfoxide} as a function of composition at different temperatures and atmospheric pressure. The temperature for the measurements ranged from 288.15 to 303.15 K, apart from the system containing dimethylsulfoxide, which varied from 298.15 to 313.15 K due to the melting point of the dimethylsulfoxide.…”

Section: Introductionmentioning

confidence: 99%

Experimental Measurements of Volumetric and Acoustic Properties of Binary Mixtures of 1-Butyl-3-methylimidazolium Hexafluorophosphate with Molecular Solvents

2020

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In this study, measurements regarding the density and speed of sound for binary liquid mixtures of the 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) ionic liquid (+ methanol, or + acetonitrile, or + tetrahydrofuran, or + formamide, or + N,N-dimethylformamide, or + dimethylsulfoxide) were carried out as a function of the composition at temperatures between 288.15 and 313.15 K and atmospheric pressure. Experimental results allowed us to calculate the excess molar volume, , and excess isentropic compressibility, , which were fit to a Myers–Scott-type polynomial. The results for the studied systems suggest that structural effects and chemical interactions must predominate over other possible effects, except for the system containing formamide in which physical effects may also be more important.

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Section: Introductionmentioning

confidence: 99%

Experimental Measurements of Volumetric and Acoustic Properties of Binary Mixtures of 1-Butyl-3-methylimidazolium Hexafluorophosphate with Molecular Solvents

2020

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“…Nevertheless, curve fittings to the experimental data were always excellent, as can be seen in the Supporting Information. Thus, eq 1 compares well with the Hwang equation, 41 Myers−Scott equation, 38 or the widely employed Redlich−Kister equation, 26,23,24,28,30,32 originally derived from a thermodynamic model, 36 and ultimately used as a fitting tool. Like any of these fitting equations, it can be successfully used for the calculation of nonideality values of binary mixtures, which are therefore practically independent of the adopted method of fitting.…”

Section: Analysis Of Thermodynamic Properties With Nonideality Indice...mentioning

confidence: 72%

“…Although highly polarizable (SP = 0.768), it has no dipolar character (SdP = 0). The molar volumes and isentropic compressibilities of alkan-1-ol/n-butylammonium oleate mixtures were determined at 298.15 K for four different alcohols 32 (entries 16−23 of Table 2). The corresponding NIA values indicate that nonideality decreases with the increased size of the alcohol.…”

Section: Analysis Of Thermodynamic Properties With Nonideality Indice...mentioning

confidence: 99%

Use of Nonideality Parameters for the Analysis of the Thermodynamic Properties of Binary Mixtures

et al. 2021

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Two parameters are introduced, a nonideality index (NII) and a nonideality area (NIA), for the analysis of the variations of thermodynamic properties of binary mixtures. Their calculation is based, for the NII, on experimental plots of the variation of a given property (density, refractive index, viscosity, etc.), and for the NIA, on experimental plots of its excess value (excess enthalpies, molar volumes, viscosities, refractive indices, isentropic compressibilities, etc.) with the mixture composition. Both nonideality parameters are therefore not based on any theoretical model or on its derived parameters, being applicable with any fitting equation. The NII or NIA values for a thermodynamic property of a series of related binary mixtures reveal interesting trends, which are not evident in most analyses of such systems. Besides their predictive value, these trends provide information on the relevance of solvent characteristics of the binary mixture, thus supporting new insights or interpretations of the experimental data.

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“…43,44 We introduce a fragment-based multipolar polarizable AMOEBA FF specifically designed for n-buthyammonium oleate ([C 4 NH 3 ] + [OLE] -), but transferable to other FA-IL systems. Experimental liquid densities for this system at five different temperatures are reported in the literature, 45 enabling the validation of the newly developed parameters. Through comprehensive analyses, we demonstrate the potential of our FFs in accurately predicting the properties of FA-ILs.…”

Section: Introductionmentioning

confidence: 99%

Investigating the Properties of Fatty Acid-based Ionic Liquids: Advancement in AMOEBA Force Field

Heidari,

Torabifard

2024

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Developing the multipolar-polarizable AMOEBA force field for large molecules presents its own set of complexities. However, by segmenting the molecules into smaller fragments and ensuring that each fragment is transferable to other systems, the process of parameterizing large molecules such as fatty acids can be simplified without compromising accuracy. In this study, we present a fragment- based AMOEBA FF development for long-chain fatty acid ionic liquids (LCFA-ILs). AMOEBA enables us to incorporate polarization to measurably enhance the precision in modeling these large highly charged systems. This is of significant importance since the computational investigation of ILs needs accurate modeling. Additionally, to leverage the tunability of ILs, it is essential to test numerous anion and cation combinations to identify the most suitable formulation for each application. However, conducting such experiments can be resource-intensive and time-consuming, but accurate molecular modeling can expedite the exploration process. Here, the newly developed parameters were evaluated by comparing the decomposed intermolecular interaction energies for ion pairs with energies determined by quantum mechanics calculations as a reference. By employing this FF in molecular dynamics simulations, we predicted bulk and structural properties including density, enthalpy of vaporization, diffusion coefficient, and radial distribution function of diverse LCFA-ILs. Notably, the good agreement between the experimental data and those calculated using our parameters validates the accuracy of our methodology. Therefore, this new procedure provides an accurate approach to parameterizing large systems, paving the way for studying more complicated systems such as lipids, polymers, micelles and membrane proteins.

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Thermodynamic and spectroscopic study of binary mixtures of n-butylammonium oleate ionic liquid + alcohol at T = 288.15–308.15 K

Cited by 19 publications

References 43 publications

Experimental Measurements of Volumetric and Acoustic Properties of Binary Mixtures of 1-Butyl-3-methylimidazolium Hexafluorophosphate with Molecular Solvents

Experimental Measurements of Volumetric and Acoustic Properties of Binary Mixtures of 1-Butyl-3-methylimidazolium Hexafluorophosphate with Molecular Solvents

Use of Nonideality Parameters for the Analysis of the Thermodynamic Properties of Binary Mixtures

Investigating the Properties of Fatty Acid-based Ionic Liquids: Advancement in AMOEBA Force Field

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