A5017663336- Advanced Battery Materials and Technologies
- Ionic liquids properties and applications
- X-ray Diffraction in Crystallography
- Crystallography and molecular interactions
- Crystallization and Solubility Studies
- Polyoxometalates: Synthesis and Applications
- Advancements in Battery Materials
- Conducting polymers and applications
- Solid-state spectroscopy and crystallography
- Chemical and Physical Properties in Aqueous Solutions
Indian Institute of Science Education and Research Pune
2021-2025
Savitribai Phule Pune University
2021
Polyoligomeric silsesquioxane (POSS) tailored with trifluoromethanesulfonylimide‐lithium and solvated in tetraglyme (G4) is a potential electrolyte for Li‐ion batteries. Using classical MD simulations, at different G4/POSS(–LiNSO2CF3)8 molar ratios, the interactions of Li+ ions oxygen atoms G4 and, oxygen/nitrogen sites pendant tails, behavior POSS(–‐NSO2CF3)8 anion, mobility species are investigated. The RDFs showed that there exist competing O(G4), O(POSS), N(POSS) ions. lifetime analysis...
Glyme-based sodium electrolytes show excellent electrochemical properties and good chemical thermal stability compared with existing carbonate-based battery electrolytes. In this investigation, we perform classical molecular dynamics (MD) simulations to examine the effect of concentration temperature on ion-ion interactions ion-solvent via radial distribution functions (RDFs), mean residence time, ion cluster analysis, diffusion coefficients, ionic conductivity in hexafluorophosphate (NaPF6)...
Stimuli-responsive “solvate-sponge”-(DMF)<sub>3</sub>NaClO<sub>4</sub> exhibits linear chains of DMF–Na<sup>+</sup> ions with ClO<sub>4</sub><sup>−</sup> anions in the interstitial space. At increased pressure or temperature, DMF is expelled (reversibly), resulting a new stoichiometry-(DMF)<sub>2</sub>NaClO<sub>4</sub>.
(DMF)3NaClO4 is a soft-solid cocrystalline electrolyte with channels of Na+ ions, which can be reversibly converted to less conductive form (DMF)2NaClO4 by the application pressure or heat, leading melt- press-castable electrolyte. Molecular dynamics simulations performed on 3:1 stoichiometry suggest that ions conduct via one-dimensional channel, supported van-Hove autocorrelation function analysis. The show transference number for 0.43 at room temperature and exceeds 0.5 higher temperatures...