Aprotic electrolytes beyond organic carbonates: transport properties of LiTFSI solutions in sulphur based solvents.

This work illustrates a physico-chemical study of the structural, dynamic, and transport properties of electrolytes made of LiTFSI solutions in sulphoxide and sulphone solvent mixtures. Experimental measurements, by Raman and NMR spectroscopies, as well as electrochemical impedance spectroscopy, reveal the formation of a variety of ionic aggregates depending on the solvent composition that significantly affect the ion mobility and conductivity of the electrolyte. Mixtures containing tetrahydrothiophene-1-oxide exhibit a larger ion mobility due to a rapid exchange mechanism between solvent molecules, whereas the use of tetramethylene sulphone favors the formation of ionic aggregates due to the strong dipolar interactions between solvent molecules.

Modelling Lithium-Ion Transport Properties in Sulfoxides and Sulfones with Polarizable Molecular Dynamics and NMR Spectroscopy.

We present a computational study of the structure and of the transport properties of electrolytes based on Li[(CF₃SO₂)₂N] solutions in mixtures of sulfoxides and sulfones solvents. The simulations of the liquid phases have been carried out using molecular dynamics with a suitably parametrized model of the intermolecular potential based on a polarizable expression of the electrostatic interactions. Pulse field gradient NMR measurements have been used to validate and support the computational findings.

A Polarizable Forcefields for Glyoxal Acetals as Electrolyte Components for Lithium-Ion Batteries.

In this work we have derived the parameters of an AMOEBA-like polarizable forcefield for electrolytes based on tetramethoxy and tetraethoxy-glyoxal acetals, and propylene carbonate. The resulting forcefield has been validated using both ab-initio data and the experimental properties of the fluids. Using molecular dynamics simulations, we have investigated the structural features and the solvation properties of both the neat liquids and of the corresponding 1 M LiTFSI electrolytes at the molecular level.

Lithium-Ion Transport Properties in DMSO and TEGDME: Exploring the Influence of Solvation through Molecular Dynamics and Experiments.

This study explores the properties of aprotic electrolytes via the application of experimental methods, including nuclear magnetic resonance spectroscopy and electrochemical techniques, along with molecular dynamic modeling. The aim is to provide a quantitative description of the physico-chemical properties of two well-established electrolytes (case studies), each exhibiting significantly distinct dielectric properties: a LiTFSI (Lithium bis(trifluoromethanesulfonyl)imide) solution in dimethyl sulfoxide (DMSO, dielectric constant =46.68) and a LiTFSI solution in tetraethylene glycol dimethyl ether (TEGDME, =7.

Insights into the LiI Redox Mediation in Aprotic Li-O Batteries: Solvation Effects and Singlet Oxygen Evolution.

Lithium-oxygen aprotic batteries (aLOBs) are highly promising next-generation secondary batteries due to their high theoretical energy density. However, the practical implementation of these batteries is hindered by parasitic reactions that negatively impact their reversibility and cycle life. One of the challenges lies in the oxidation of LiO, which requires large overpotentials if not catalyzed.

A Computational Study on Halogen/Halide Redox Mediators and Their Role in O Release in Aprotic Li-O Batteries.

We present a computational study on the redox reactions of small clusters of Li superoxide and peroxide in the presence of halogen/halide redox mediators. The study is based on DFT calculations with a double hybrid functional and an implicit solvent model. It shows that iodine is less effective than bromine in the oxidation of LiO to oxygen.

A Computational Analysis of the Reaction of SO with Amino Acid Anions: Implications for Its Chemisorption in Biobased Ionic Liquids.

We report a series of calculations to elucidate one possible mechanism of SO chemisorption in amino acid-based ionic liquids. Such systems have been successfully exploited as CO absorbents and, since SO is also a by-product of fossil fuels' combustion, their ability in capturing SO has been assessed by recent experiments. This work is exclusively focused on evaluating the efficiency of the chemical trapping of SO by analyzing its reaction with the amino group of the amino acid.