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

Autor: Piacentini V; Department of Chemistry, Sapienza University of Rome, P.le Aldo, Moro 5, Rome, 00185, Italy., Simari C; Department of Chemistry University of Calabria, Arcavacata di Rende (CS), 87036, Italy., Mangiacapre E; Department of Chemistry, Sapienza University of Rome, P.le Aldo, Moro 5, Rome, 00185, Italy., Nicotera I; Department of Chemistry University of Calabria, Arcavacata di Rende (CS), 87036, Italy., Brutti S; Department of Chemistry, Sapienza University of Rome, P.le Aldo, Moro 5, Rome, 00185, Italy.; CNR-ISC, Consiglio Nazionale Delle Ricerche, Istituto Dei Sistemi Complessi, Rome, 00185, Italy.; GISEL -, Centro di Riferimento Nazionale per i Sistemi di Accumulo Elettrochimico di Energia, Florence, 50121, Italy., Pierini A; Department of Chemistry, Sapienza University of Rome, P.le Aldo, Moro 5, Rome, 00185, Italy., Bodo E; Department of Chemistry, Sapienza University of Rome, P.le Aldo, Moro 5, Rome, 00185, Italy.
Jazyk: angličtina
Zdroj: ChemPlusChem [Chempluschem] 2024 Nov 19, pp. e202400629. Date of Electronic Publication: 2024 Nov 19.
DOI: 10.1002/cplu.202400629
Abstrakt: 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. Our study show that the electrolytes are characterized by extensive aggregation phenomena of the support salt that, in turn, determine their performance as conductive mediums.
(© 2024 The Author(s). ChemPlusChem published by Wiley-VCH GmbH.)
Databáze: MEDLINE
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