Molten salt electrolytes. I. Experimental and theoretical studies of LiI/AlCl3
| العنوان: | Molten salt electrolytes. I. Experimental and theoretical studies of LiI/AlCl3 |
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| المؤلفون: | Mark A. Ratner, Duward F. Shriver, Jiří Kolafa, Larry A. Curtiss, Yi Chia Lee |
| المصدر: | The Journal of Chemical Physics. 114:9998-10009 |
| بيانات النشر: | AIP Publishing, 2001. |
| سنة النشر: | 2001 |
| مصطلحات موضوعية: | Chemistry, Relaxation (NMR), Inorganic chemistry, Analytical chemistry, General Physics and Astronomy, Electrolyte, Conductivity, symbols.namesake, Ab initio quantum chemistry methods, symbols, Ionic conductivity, Physical and Theoretical Chemistry, Molten salt, Thermal analysis, Raman spectroscopy |
| الوصف: | Molten LiI/AlCl3 with different molar ratios of LiI to AlCl3 were prepared and characterized by Raman spectroscopy, thermal analysis, and impedance measurements. The LiI/AlCl3 adducts melt at 70–80 °C and the Raman spectrum indicates that a variety of haloaluminates exist in the system. The 1:1 adduct has the highest ionic conductivity, 2×10−6 S/cm at 25 °C, and the conductivity increases dramatically as the temperature is increased. Molecular dynamics (MD) simulations suggest that several haloaluminates are present in the adducts. Ab initio calculations were carried out on the species that were predicted by MD simulations and these results were compared with Raman spectra, and good agreement was obtained. Several-ns-long MD simulations allowed us to study the conductivity and relaxation processes in the 1:1 and 1:2 melts at higher temperatures. |
| تدمد: | 1089-7690 0021-9606 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::a5d91f25bd5652e8f0af496c14e54d7e https://doi.org/10.1063/1.1372328 |
| رقم الأكسشن: | edsair.doi...........a5d91f25bd5652e8f0af496c14e54d7e |
| قاعدة البيانات: | OpenAIRE |
Find this article in full text from Scitation. | تدمد: | 10897690 00219606 |
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