The conformational states of diglyme in both the solid and liquid states have been determined by an integrated use of both IR and Raman spectroscopy together with ab initio/density functional theory (DFT) calculations. Using knowledge from diglyme also made possible the study of the conformational state of longer glymes, including a quantitative study of the D-LAM mode. We hereby unambiguously can assign the (tgt)(n) conformational state to all glymes and PEO in the solid state.
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http://dx.doi.org/10.1021/jp105437d | DOI Listing |
Adv Sci (Weinh)
August 2024
Center for Green Research on Energy and Environmental Materials, National Institute for Materials Science, 1-1 Namiki, Tsukuba, 305-0044, Japan.
The realization of lithium-metal (Li) batteries faces challenges due to dendritic Li deposition causing internal short-circuit and low Coulombic efficiency. In this regard, the Li-deposition stability largely depends on the electrolyte, which reacts with Li to form a solid electrolyte interphase (SEI) with diverse physico-chemical properties, and dictates the interphasial kinetics. Therefore, optimizing the electrolyte for stability and performance remains pivotal.
View Article and Find Full Text PDFJ Chem Phys
August 2024
Department of Chemistry, Louisiana State University, 232 Choppin Hall, Baton Rouge, Louisiana 70803, USA.
A non-polarizable force field for lithium (Li+) and bis(trifluoromethanesulfonyl)imide (TFSI-) ions solvated in diglyme at around 0.2 mol fraction salt concentration was developed based on ab initio molecular dynamics (AIMD) simulations and a modified polymer consistent force field model. A force-torque matching based scheme, in conjunction with a genetic algorithm, was used to determine the Lennard-Jones (LJ) parameters of the ion-ion and ion-solvent interactions.
View Article and Find Full Text PDFChemSusChem
September 2024
Centre for Agriculture and the Bioeconomy, Queensland University of Technology, Brisbane, QLD 4000, Australia.
Lithium-ion batteries are commonly used for energy storage due to their long lifespan and high energy density, but the use of unsafe electrolytes poses significant health and safety concerns. An alternative source is necessary to maintain electrochemical efficacy. This research demonstrates new safe glyme-based electrolytes for silica/carbon (SiO/C) nanocomposite derived from Australian rice husk (RH).
View Article and Find Full Text PDFFaraday Discuss
January 2024
Yusuf Hamied Department of Chemistry, University of Cambridge, UK.
Phys Chem Chem Phys
September 2022
ICGM, Univ Montpellier, CNRS, ENSCM, Montpellier, France.
Solutions made of tetraglyme (G4) containing Ca(TFSI) have been studied as models to understand the solvation structure and the conductivity properties of multivalent ions in low dielectric constant ethereal electrolytes. These solutions have been characterised using electrochemical impedance spectroscopy, rheological measurement, and Raman spectroscopy. The ionic conductivity of these electrolytes shows an intriguing non-monotonic behaviour with temperature which deviates from the semi-empirical Vogel-Tammann-Fulcher equation at a critical temperature.
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