Dielectric behavior of water in [bmim] [$$\hbox {Tf}_2$$N] room-temperature ionic liquid: molecular dynamic study

Fuentes-Azcatl, Raúl; Araujo, Gabriel J. C.; Lourenço, Tuanan C.; Costa, Cauê T.O.G.; Carneiro, José Walkimar de M.; Costa, Luciano T.

doi:10.1007/s00214-021-02825-x

Cited by 5 publications

(11 citation statements)

References 49 publications

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“…in water, this is in agreement with previous MD simulations, [36] and the same trend has been reported for imidazolium-based IL systems with [BF 4 ] À as anion. [19] The local environment around the [C2mim] + and [C4mim] + cations in the different ILs are schematically shown in Figure 4 (see also Figure S3 for 2D projections).…”

Section: Surface Structures and Driving Forcessupporting

confidence: 93%

“…Fuentes-Azcatl et al studied aqueous solutions of [C4mim][NTf 2 ] using MD simulations and observed a decrease of surface tension with an increasing amount of the IL. [36] This is in agreement with experimental data from Toh et The relative intensities are comparable between all spectra, note that the intensity scale of the upper panel is expanded by approx. 10 times relative to the middle and lower panels.…”

Section: Surface Enrichmentsupporting

confidence: 90%

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The Surface of Ionic Liquids in Water: From an Ionic Tug of War to a Quasi‐Ordered Two‐Dimensional Layer

Walz,

Signorelli,

Caleman

et al. 2023

ChemPhysChem

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The sustainable development encompasses the search for new materials for energy storage, gas capture, separation, and solvents in industrial processes that can substitute conventional ones in an efficient and clean manner. Ionic liquids (ILs) emerged and have been advanced as alternative materials for such applications, but an obstacle is their hygroscopicity and the effects on their physical properties in the presence of humidity. Several industrial processes depend on the aqueous interfacial properties, and the main focus of this work is the water/IL interface. The behavior of the aqueous ionic liquids at the water‐vacuum interface is representative for their water interfacial properties. Using X‐ray photoelectron spectroscopy in combination with molecular dynamics simulations we investigate four aqueous IL systems, and provide molecular level insight on the interfacial behaviour of the ionic liquids, such as ion‐pair formation, orientation and surface concentration. We find that ionic liquids containing a chloride anion have a lowered surface enrichment due to the low surface propensity of chloride. In contrast, the ionic liquids containing a bistriflimide anion are extremely surface‐enriched due to cooperative surface propensity between the cations and anions, forming a two‐dimensional ionic liquid on the water surface at low concentrations.

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Section: Surface Structures and Driving Forcessupporting

confidence: 93%

Section: Surface Enrichmentsupporting

confidence: 90%

The Surface of Ionic Liquids in Water: From an Ionic Tug of War to a Quasi‐Ordered Two‐Dimensional Layer

Walz,

Signorelli,

Caleman

et al. 2023

ChemPhysChem

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“…A challenge to running the calculations was the estimation of reasonable dielectric constant(s) of the ionic liquid–solvent mixtures. Recent studies show that the dielectric constant can vary as a function of molecular solvent concentration in the ionic liquid . As such, we conducted optimizations and interaction energy calculations of different starting geometries using six different dielectric constants ranging from 4.9 (chloroform) to 24.3 (ethanol).…”

Section: Resultsmentioning

confidence: 99%

Hydrogen-Bonded Complexes in Binary Mixture of Imidazolium-Based Ionic Liquids with Organic Solvents

Rush,

Islam,

Nawagamuwage

et al. 2023

J. Phys. Chem. B

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Though local structures in ionic liquids are dominated by strong Coulomb forces, directional hydrogen bonds can also influence the physicochemical properties of imidazoliumbased ionic liquids. In particular, the C-2 position of the imidazolium cation is acidic and can bind with suitable hydrogen bond acceptor sites of molecular solvents dissolved in imidazolium-based ionic liquids. In this report, we identify hydrogen-bonded microenvironments of the model ionic liquid, 1-ethyl-3-methylimidazolium tris(pentafluoroethyl) trifluorophosphate, and the changes that occur when molecular solvents are dissolved in it by using a C−D infrared reporter at the C-2 position of the cation. Our linear and nonlinear infrared experiments, along with computational studies, indicate that the molecular solvent dimethyl sulfoxide can form strong hydrogen-bonded dimers with the cation of the ionic liquid at the C-2 position. In contrast, acetone, which is also a hydrogen bond acceptor similar to dimethyl sulfoxide, does not show evidence of cation−solvent hydrogen-bonded conformers at the C-2 position. The outcome of our study on a broad scale strengthens the importance of cation− solute interactions in ionic liquids.

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“…13 New force fields capable of more accurately reproducing electrical properties 14,[16][17][18][19] are helping to better understand mixtures. 15,17,19,20 Regarding CO 2 , the new force field of Fuentes et al CO 2 /ǫ 21 is used in this work, this model reproduces the dielectric constant, surface tension and density at various conditions of pressure and temperature, was also taken into account the TraPPE model of CO 2 /TraPPE f lex . 22 For the methanol molecule we used the TraPPE 23 the TraPPE 2015 18 and MeOH-4P 26 models, the last two were reparameterized to reproduce the dielectric constant ǫ, the surface tension γ , and the liquid density ρ of the pure liquid at T=298.15 K and p=1 bar.…”

Section: Introductionmentioning

confidence: 99%

Dielectric and thermodynamic study of Carbon dioxide (CO$_2$) - methanol (CH$_3$OH) mixture

Fuentes-Azcatl¹,

Domínguez²

2022

Preprint

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In this paper is calculated and analyzed the dielectric behavior of carbon dioxidemethanol mixture and evaluate how the correct reproduction of the electrical properties of carbon dioxide and methanol influences the mixture of these two molecules. A comparison of two carbon dioxide models and three methanol models is made, where the CO 2 /ǫ model reproduces and improves the dielectric constant and for the methanol the TraPPE 2015 and MeOH-4P models improve the dielectric constant ǫ, the surface tension γ , and the liquid density ρ of the pure liquid at T=298.15 K and p=1 bar.

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Dielectric behavior of water in [bmim] [$$\hbox {Tf}_2$$N] room-temperature ionic liquid: molecular dynamic study

Cited by 5 publications

References 49 publications

The Surface of Ionic Liquids in Water: From an Ionic Tug of War to a Quasi‐Ordered Two‐Dimensional Layer

The Surface of Ionic Liquids in Water: From an Ionic Tug of War to a Quasi‐Ordered Two‐Dimensional Layer

Hydrogen-Bonded Complexes in Binary Mixture of Imidazolium-Based Ionic Liquids with Organic Solvents

Dielectric and thermodynamic study of Carbon dioxide (CO$_2$) - methanol (CH$_3$OH) mixture

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