Molten salt electrolytes. I. Experimental and theoretical studies of LiI/AlCl3

Yi Chia Lee, Jiří Kolafa, Larry A. Curtiss, Mark A. Ratner, Duward F. Shriver

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Abstract

The molecular orbital calculations were performed on the species predicted by molecular dynamics (MD) simulations. Different molar ratios of molten salt system of lithium were prepared and characterized by Raman spectra and thermal analysis. Impedance spectroscopy was used to measure ionic conductivities. The MD simulation method and molecular orbital calculation were carried to compare the bond distance and vibrational frequencies with experimental data.

Original languageEnglish
Pages (from-to)9998-10009
Number of pages12
JournalJournal of Chemical Physics
Volume114
Issue number22
DOIs
Publication statusPublished - Jun 8 2001

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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