Comprehensive analysis and correlation of ionic liquid conductivity data for energy applications

Recently, NMR spectroscopy has been emerging out as a powerful tool to study the structure and dynamics of ionic liquids (ILs) and ILs-Li+ salt mixtures. This mini-review primarily focuses on the applications of various NMR spectroscopic techniques such as self-diffusion measurements, NMR relaxometry, two-dimensional NMR, and other novel NMR approaches to study the structure and dynamics of ILs and its mixtures with lithium salts. Copyright © 2017 John Wiley & Sons, Ltd.

A review of NMR methods used in the study of the structure and dynamics of ionic liquids.

Three imidazolium-based linear tricationic ionic liquids (LTILs) have been simulated to study their structural and dynamical properties and obtain a fundamental understanding of the molecular basis of the microscopic and macroscopic properties of their bulk liquid phase. The effects of temperature and alkyl chain length on the physiochemical, transport, and structural properties of these LTILs have been investigated. A nonpolarizable all-atom force field, which is a refined version of the Canongia Lopes and Paudua force field, was adopted for the simulations. Densities, mean square displacements, self-diffusivities, viscosities, electrical conductivities, and transference numbers have been presented for various ions from MD simulations. The detailed microscopic structures have been discussed in terms of radial distribution functions and spatial distribution functions. The results show that, similar to that in monocationic and dicationic ILs (MILs and DILs, respectively), the anions are mainly organized ar...

Tricationic Ionic Liquids: Structural and Dynamical Properties via Molecular Dynamics Simulations

The remarkable surge in energy demand has compelled the quest for high-energy-density battery systems. The Li–O2 battery (LOB) and Li–air battery (LAB), owing to their extremely high theoretical energy density, have attracted extensive research in the past two decades. The commercial development of LOB is hampered due to the numerous challenges its components present. Ionic liquids (ILs) are considered potential electrolyte solvents of LOBs and LABs due to their excellent electrochemical stability, thermal stability, non-flammability, low flammability, and O2 solubility. In addition to electrolyte solvents, ILs also have other applications in LOB and LAB systems. This review reports the progress of IL-based LOBs and LABs over the years since treported for the first time in 2005. The impact of the physiochemical properties of ILs on the performance of LOB and LAB at various operating conditions is thoroughly discussed. The various methodologies are also summarized that are employed to tune ILs’ physiochemical properties to render them more favorable for rechargeable lithium batteries. Tunable properties of ILs create the possibility of designing cost-effective batteries with excellent safety, high energy density and high power density, and long-term stability. 

Li–O2/Air Batteries Using Ionic Liquids – A Comprehensive Review

https://digital.csic.es/bitstream/10261/205244/1/Geminal%20Pyrrolidinium.pdf

Geminal pyrrolidinium and piperidinium dicationic ionic liquid electrolytes. Synthesis, characterization and cell performance in LiMn2O4 rechargeable lithium cells

An ether- and allyl-functionalized dicationic ionic liquid ([AIOIA][TFSI]) is prepared and the effects of the addition of lithium bis(trifluoromethanesulfonyl)imide into [AIOIA][TFSI] on hydrogen, fluorine, and lithium diffusion coefficients, spin-lattice relaxation times, and chemical shift of one-dimensional (1D) nuclear magnetic resonance (NMR) spectroscopy are studied. NMR longitudinal relaxation relation time measurements (400 MHz) show that the 1H-T1 and 19F-T1 values of neat [AIOIA][TFSI] and LiTFSI-doped [AIOIA][TFSI] increase with increasing temperature and decrease with increasing LiTFSI concentration. The chemical shift variations in 1D NMR spectroscopy show an upfield shift in 1H and 19F spectra with increasing lithium salt concentration in LiTFSI-doped [AIOIA][TFSI]. A tendency of cluster-like structural formation is the dominant effect when LiTFSI is added to [AIOIA][TFSI]. The Li ion transference number increases with increasing temperature and increasing LiTFSI mole fraction in LiTFSI-doped [AIOIA][TFSI]. The high tLi with high lithium salt concentration can compensate for the slower lithium transport caused by high viscosity.

Diffusion coefficients, spin-lattice relaxation times, and chemical shift variations of NMR spectra in LiTFSI-doped ether- and allyl-functionalized dicationic ionic liquids

An ionic liquid (IL) 1-allyl-3-(2-methoxyethyl)imidazolium bis(trifluoromethylsulfonyl)imide ([AMO][TFSI]) is prepared, and the effect of the addition of LiTFSI into [AMO][TFSI] on the transport and physicochemical properties is studied herein. The diffusion coefficients of 1H, 7Li, and 19F are determined using pulsed-gradient spin–echo NMR to study the dynamics of all ion species. The neat [AMO][TFSI] and LiTFSI-doped [AMO][TFSI] give approximately straight lines for the relationship of D vs Tη–1, demonstrating that the Stokes–Einstein equation holds for the ionic diffusivity in the binary system. NMR T1 relation time measurements show the 1H-T1 and 19F-T1 of LiTFSI-doped [AMO][TFSI] decrease with the increase of Li salt concentration, which is due to the viscosity increases and the formation of stable coordination adducts of Li and TFSI when the salt concentration increases. From the study of chemical shift in one-dimensional NMR spectroscopy, an upfield shift in 1H and 19F spectra is observed in ILs wi...

Influence of LiTFSI Addition on Conductivity, Diffusion Coefficient, Spin–Lattice Relaxation Times, and Chemical Shift of One-Dimensional NMR Spectroscopy in LiTFSI-Doped Dual-Functionalized Imidazolium-Based Ionic Liquids

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Diffusion coefficients, spin-lattice relaxation times, and chemical shift variations of NMR spectra in LiTFSI-doped ether- and allyl-functionalized dicationic ionic liquids

Influence of LiTFSI Addition on Conductivity, Diffusion Coefficient, Spin–Lattice Relaxation Times, and Chemical Shift of One-Dimensional NMR Spectroscopy in LiTFSI-Doped Dual-Functionalized Imidazolium-Based Ionic Liquids