Molten Salt Electrolytes. I. Experimental and Theoretical Studies of LiI/AlCl3.

Kód výsledku v IS VaVaI

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Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Molten Salt Electrolytes. I. Experimental and Theoretical Studies of LiI/AlCl3.

Popis výsledku v původním jazyce

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 oC and the Raman spectrum indicates that a variety of haloaluminates exist in the system. The 1:1 adduct has the highest ionic conductivity, 2e-6 S/cm at 25 oC, and the conductivity increases dramatically as the temperature is increased. Molecular dynamics 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.

Název v anglickém jazyce

Molten Salt Electrolytes. I. Experimental and Theoretical Studies of LiI/AlCl3.

Popis výsledku anglicky

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 oC and the Raman spectrum indicates that a variety of haloaluminates exist in the system. The 1:1 adduct has the highest ionic conductivity, 2e-6 S/cm at 25 oC, and the conductivity increases dramatically as the temperature is increased. Molecular dynamics 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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2001

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

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Svazek periodika

114

Číslo periodika v rámci svazku

22

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

9998-10009

Kód UT WoS článku

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EID výsledku v databázi Scopus

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