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• W4309162824 abstract "Molecular dynamics (MD) simulations, density functional theory (DFT) calculations, and 1H NMR spectroscopy were performed to gain a complementary understanding of the concentrated Li-ion electrolyte system, lithium bis(trifluoromethanesulfonyl)imide (Li[TFSI]) dissolved in tetraglyme. The computational methods provided the concentration dependence of differing solvation structure motifs by reference to changes in the corresponding NMR spectra. By combining both the computational and experimental methodologies, we show that the various solvation structures, dominated by the coordination between the tetraglyme (G4) solvent and lithium cation, directly influence the chemical shift separation of resonances in the 1H NMR spectra of the solvent. Thus, the 1H NMR spectra can be used to predict the fraction of tetraglyme involved in the solvation process, with quantitative agreement with solvation fraction predictions from MD simulation snapshots. Overall, our results demonstrate the reliability of a hybrid computational and experimental methodology to understand the solvation structure and hence transport mechanism of LiTFSI-G4 electrolytes in the low concentration region." @default.
• W4309162824 created "2022-11-24" @default.
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• W4309162824 date "2022-11-16" @default.
• W4309162824 modified "2023-10-16" @default.
• W4309162824 title "Understanding the Solvation Structure of Li-Ion Battery Electrolytes Using DFT-Based Computation and ¹H NMR Spectroscopy" @default.
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• W4309162824 doi "https://doi.org/10.1021/acs.jpcb.2c06415" @default.
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• W4309162824 hasPublicationYear "2022" @default.
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