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Correlated Dynamics in Ionic Liquids by Means of NMR Relaxometry: Butyltriethylammonium bis(Trifluoromethanesulfonyl)imide as an Example.

ABSTRACT: ¹H and ¹⁹F spin-lattice relaxation experiments have been performed for butyltriethylammonium bis(trifluoromethanesulfonyl)imide in the temperature range from 258 to 298 K and the frequency range from 10 kHz to 10 MHz. The results have thoroughly been analysed in terms of a relaxation model taking into account relaxation pathways associated with ¹H-¹H, ¹⁹F-¹⁹F and ¹H-¹⁹F dipole-dipole interactions, rendering relative translational diffusion coefficients for the pairs of ions: cation-cation, anion-anion and cation-anion, as well as the rotational correlation time of the cation. The relevance of the ¹H-¹⁹F relaxation contribution to the ¹H and ¹⁹F relaxation has been demonstrated. A comparison of the diffusion coefficients has revealed correlation effects in the relative cation-anion translational movement. It has also turned out that the translational movement of the anions is faster than of cations, especially at high temperatures. Moreover, the relative cation-cation diffusion coefficients have been compared with self-diffusion coefficients obtained by means of NMR (Nuclear Magnetic Resonance) gradient diffusometry. The comparison indicates correlation effects in the relative cation-cation translational dynamics-the effects become more pronounced with decreasing temperature.

SUBMITTER: Kruk D

PROVIDER: S-EPMC8431572 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Temperature-Dependent Electrochemical Stability Window of Bis(trifluoromethanesulfonyl)imide and Bis(fluorosulfonyl)imide Anion Based Ionic Liquids.

Project description:The electrochemical stability of 22 commercially available hydrophobic ionic liquids was measured at different temperatures (288.15, 298.15, 313.15, 333.15 and 358.15 K), to systematically investigate ionic liquids towards electrolytes for supercapacitors in harsh weather conditions. Bis(trifluoromethanesulfonyl)imide and bis(fluorosulfonyl)imide anions in combination with 1-Butyl-1-methylpyrrolidinium, 1-Ethyl-3-methylimidazolium, N-Ethyl-N, N-dimethyl-N(2methoxyethyl)ammonium, 1-Methyl-1-(2-methoxyethyl)pyrrolidinium, N-Pentyl-N-methylpyrrolidinium, N, N-Diethyl-N-methyl-N-propylammonium, N, N-Dimethyl-N-ethyl-N-benzyl ammonium, N, N-Dimethyl-N-Ethyl-N-phenylethylammonium, N-Butyl-N-methylpiperidinium, 1-Methyl-1-propylpiperidinium, N-Tributyl-N-methylammonium, N-Trimethyl-N-butylammonium, N-Trimethyl-N-butylammonium, N-Trimethyl-N-propylammonium, N-Propyl-N-methylpyrrolidinium cations were selected for the study. Linear regression with a numerical model was used in combination with voltammetry experiments to deduce the temperature sensitivity of both anodic and cathodic potential limits (defining the electrochemical stability window), in addition to extrapolating results to 283.15 and 363.15 K. We evaluated the influence of the cations, anions, and the presence of functional groups on the observed electrochemical stability window which ranged from 4.1 to 6.1 V.

| S-EPMC9247390 | biostudies-literature

Measurements of Activity Coefficients at Infinite Dilution for Organic Solutes in the Ionic Liquids N-Ethyl- and N-Octyl-N-methylmorpholinium Bis(trifluoromethanesulfonyl)imide. A Useful Tool for Solvent Selection.

Project description:In recent years, many papers describing ionic liquids (IL) as promising solvents in separation techniques have been published. The conscious choice of appropriate ionic liquid as absorption media in effective extraction of selected types of analytes requires deeper understanding of the analyte-IL interactions. Therefore, intensive research is conducted to determine the values of activity coefficient at infinite dilution, which allows us to characterize the nature of these interactions. Based on the inverse gas chromatography retention data, activity coefficients at infinite dilution γ 13 ∞ of 48 different organic compounds in the ionic liquids N-ethyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide [C2C1Mor][TFSI] and N-octyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide [C8C1Mor][TFSI] were determined. The measurements covered a broad range of volatile organic compounds, including n-alkanes, n-alkenes, n-alkynes, alcohols, aldehydes, ketones, aromatic compounds and common polar solvents, representing different types of interactions. Activity coefficients at infinite dilution were measured in the temperature range from 313.15 to 363.15 K. The excess partial molar enthalpies and entropies at infinite dilution were determined. Selectivity at infinite dilution was also calculated for exemplary separation processes in the hexane/benzene system. The obtained results were analyzed and compared with literature data for ionic liquids containing the same anion [TFSI]¯ and different cations. The study results indicate that some potential applications of the investigated ionic liquids in separation problems exist.

| S-EPMC7037026 | biostudies-literature

Experimental dataset on electrolyte mixtures containing fluoroethylene carbonate and lithium bis(trifluoromethanesulfonyl)imide.

Project description:These data and analyses support the research article "Low-flammable electrolytes with fluoroethylene carbonate based solvent mixtures and lithium bis(trifluoromethanesulfonyl)-imide (LiTFSI) for lithium-ion batteries" [1]. The data and analyses presented here include fitted data for density measurements, temperature dependence of density and specific volume of the mixtures, detailed viscosity measurements and conductivity data, current density plots with respect to anodic aluminum dissolution, half-cell C-rate capability of mixtures with the additives used in research article as well as the SEM images and EDX data of the full-cell with the electrolyte selected and controlled.

| S-EPMC6373205 | biostudies-literature

Isothermal and Nonisothermal Crystallization Kinetics of Poly(ε-caprolactone) Blended with a Novel Ionic Liquid, 1-Ethyl-3-propylimidazolium Bis(trifluoromethanesulfonyl)imide.

Project description:Recently, ionic liquids (ILs) and biodegradable polymers have become crucial functional materials in green sustainable science and technology. In this study, we investigated the influence of a novel IL, 1-ethyl-3-propylimidazolium bis(trifluoromethanesulfonyl)imide ([EPrI][TFSI]), on the crystallization kinetics of a widely studied biodegradable polymer, poly(ε-caprolactone) (PCL). To obtain a comprehensive understanding, both the isothermal and nonisothermal crystallization kinetics of the PCL blends were studied. Incorporating [EPrI][TFSI] reduced the isothermal and nonisothermal crystallization rates of PCL. Regarding isothermal crystallization, the small k and 1/t0.5 values of the blend, estimated using the Avrami equation, indicated that [EPrI][TFSI] decreased the rate of isothermal crystallization of PCL. The Mo model adequately described the nonisothermal crystallization kinetics of the blends. Increasing the [EPrI][TFSI] content caused the rate-related parameter F(T) to increase. This indicated that the crystallization rate of PCL decreased when [EPrI][TFSI] was incorporated. The spherulite appearance temperature of the blending sample was found to be lower than that of neat PCL under a constant cooling rate. The analysis of the effective activation energy proposed that the nonisothermal crystallization of PCL would not be favorited when the [EPrI][TFSI] was incorporated into the blends. The addition of [EPrI][TFSI] would not change the crystal structures of PCL according to the results of wide angle X-ray diffraction. Fourier transform infrared spectroscopy suggested that interactions occurred between [EPrI][TFSI] and PCL. The crystallization kinetics of PCL were inhibited when [EPrI][TFSI] was incorporated.

| S-EPMC6415448 | biostudies-literature

Effect of Bulky Anion around the Dication on the Electronic Structure and Normal Frequencies in 1,3-Bis(3-methylimidazolium-1-yl)propane Bis(trifluoromethanesulfonyl)imide Ionic Liquid.

Project description:A manifestation of hydrogen bonding between the dication and anions attributed to their relative position of the anions around the cation can influence both the conformational equilibrium and the physical properties of ionic liquids. With this view, we studied the electronic structure and normal frequencies using density functional theory calculations to analyze the hydrogen-bonding interactions in dicationic ionic liquids. The conformers are distinguished based on the hydrogen-bonding sites of the cation and anion. The weak hydrogen bonding between the dication and anions in dication ionic liquids can lead to greater conformational equilibrium compared to the monocation system. Consequences of these interactions for the vibrational spectrum are analyzed to provide an insight into the conformational equilibrium in dicationic ionic liquids at the molecular level.

| S-EPMC8444328 | biostudies-literature

Influence of Additives on the Reversible Oxygen Reduction Reaction/Oxygen Evolution Reaction in the Mg2+ -Containing Ionic Liquid N-Butyl-N-Methylpyrrolidinium Bis(Trifluoromethanesulfonyl)imide.

Project description:The influence of different additives on the oxygen reduction reaction/oxygen evolution reaction (ORR/OER) in magnesium-containing N-butyl-N-methylpyrrolidinium bis(trifluoromethanesulfonyl)imide ([BMP][TFSI]) on a glassy carbon electrode was investigated to gain a better understanding of the electrochemical processes in Mg-air batteries. 18-Crown-6 was used as a complexing agent for Mg ions to hinder the passivation caused by their reaction with ORR products such as superoxide and peroxide anions. Furthermore, borane dimethylamine complex (NBH) was used as a potential water-removing agent to inhibit electrode passivation by reacting with trace impurities of water. The electrochemical processes were characterized by differential electrochemical mass spectrometry to monitor the consumed and evolved O2 in the ORR/OER and determine the number of transferred electrons. Crown ether and NBH efficiently masked Mg2+ . A stochiometric excess of crown ether resulted in reduced formation of a passivation layer, whereas at too high concentrations the reversibility of the ORR/OER was diminished.

| S-EPMC7496526 | biostudies-literature

A Poly(ethylene oxide)/Lithium bis(trifluoromethanesulfonyl)imide-Coated Polypropylene Membrane for a High-Loading Lithium-Sulfur Battery.

Project description:In lithium-sulfur cells, the dissolution and relocation of the liquid-state active material (polysulfides) lead to fast capacity fading and low Coulombic efficiency, resulting in poor long-term electrochemical stability. To solve this problem, we synthesize a composite using a gel polymer electrolyte and a separator as a functional membrane, coated with a layer of poly(ethylene oxide) (PEO) and lithium bis(trifluoromethanesulfonyl)imide (LiTFSI). The PEO/LiTFSI-coated polypropylene membrane slows the diffusion of polysulfides and stabilizes the liquid-state active material within the cathode region of the cell, while allowing smooth lithium-ion transfer. The lithium-sulfur cells with the developed membrane demonstrate a high charge-storage capacity of 1212 mA∙h g-1, 981 mA∙h g-1, and 637 mA∙h g-1 at high sulfur loadings of 2 mg cm-2, 4 mg cm-2, and 6 mg cm-2, respectively, and maintains a high reversible capacity of 534 mA∙h g-1 after 200 cycles, proving its ability to block the irreversible diffusion of polysulfides and to maintain the stabilized polysulfides as the catholyte for improved electrochemical utilization and stability. As a comparison, reference and control cells fabricated using a PEO-coated polypropylene membrane and a regular separator, respectively, show a poor capacity of 662 mA∙h g-1 and a short cycle life of 50 cycles.

| S-EPMC7918845 | biostudies-literature

In Situ Generated Platinum Catalyst for Methanol Oxidation via Electrochemical Oxidation of Bis(trifluoromethylsulfonyl)imide Anion in Ionic Liquids at Anaerobic Condition.

Project description:The bis(trifluoromethylsulfonyl)imide anion is widely used as an ionic liquid anion due to its electrochemical stability and wide electrochemical potential window at aerobic conditions. Here we report an innovative strategy by directly oxidizing bis(trifluoromethylsulfonyl)imide anion to form a radical electrocatalyst on platinum electrode at anaerobic condition. The in situ generated radical catalyst was shown to catalytically and selectively promote the electrooxidation of methanol to form methoxyl radical, in which the formation potential was drastically decreased with the existence of bis(trifluoromethylsulfonyl)imide radical. The electrochemically generated radical catalyst not only facilitates the oxidation of methanol but also provides good selectivity. The unique double layer structure of the 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ([Bmpy][NTf2]) likely excludes the diffusion of larger molar mass molecules onto the electrode surface and enables the highly selective methanol oxidation at this IL-electrode interface. Cyclic voltammetry (CV) experiments were used to systematically characterize the details of the electrochemical processes with and without methanol in several other ILs, and a mechanism of the chemical and redox processes was proposed. This study provides a promising new approach for utilizing the unique properties of ionic liquids not only as solvents and electrolytes but also as the medium for in situ generation of electrocatalysts to promote methanol redox reactions for practical applications.

| S-EPMC5640268 | biostudies-literature

Water Dynamics in Whey-Protein-Based Composite Hydrogels by Means of NMR Relaxometry.

Project description:Whey-protein-isolate-based composite hydrogels with encapsulated black carrot (Daucus carota) extract were prepared by heat-induced gelation. The hydrogels were blended with gum tragacanth, pectin and xanthan gum polysaccharides for modulating their properties. 1H spin-lattice relaxation experiments were performed in a broad frequency range, from 4 kHz to 30 MHz, to obtain insight into the influence of the different polysaccharides and of the presence of black carrot on dynamical properties of water molecules in the hydrogel network. The 1H spin-lattice relaxation data were decomposed into relaxation contributions associated with confined and free water fractions. The population of the confined water fraction and the value of the translation diffusion coefficient of water molecules in the vicinity of the macromolecular network were quantitatively determined on the basis of the relaxation data. Moreover, it was demonstrated that the translation diffusion is highly anisotropic (two-dimensional, 2D).

| S-EPMC8469572 | biostudies-literature

Flexibility is the key to tuning the transport properties of fluorinated imide-based ionic liquids.

Project description:Ionic liquids are becoming increasingly popular for practical applications such as biomass processing and lithium-ion batteries. However, identifying ionic liquids with optimal properties for specific applications by trial and error is extremely inefficient since there are a vast number of potential candidate ions. Here we combine experimental and computational techniques to determine how the interplay of fluorination, flexibility and mass affects the transport properties of ionic liquids with the popular imide anion. We observe that fluorination and flexibility have a large impact on properties such as viscosity, whereas the influence of mass is negligible. Using targeted modifications, we show that conformational flexibility provides a significant contribution to the success of fluorination as a design element. Contrary to conventional wisdom, fluorination by itself is thus not a guarantor for beneficial properties such as low viscosity.

| S-EPMC9384794 | biostudies-literature

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