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Theoretical Investigation of the Structure and Physicochemical Properties of Alkaline and Alkaline Earth Metal Perchlorate Solutions in Sulfolane
To assess the possibility of using solutions of perchlorates
of
alkali and alkaline earth metals in sulfolane as electrolytes for
electrochemical energy storage devices with metal negative electrodes,
the physicochemical properties of 0.5 M solutions of Me(ClO4)n (Me = Li, Na, K, Mg, and Ca) in sulfolane
were simulated by the method of molecular dynamics. The density, viscosity,
conductivity, self-diffusion coefficients, and transport numbers are
calculated. Satisfactory agreement between the calculated and experimentally
measured properties of 0.5 M solutions of LiClO4 and NaClO4 in sulfolane suggests that the calculated values of the physicochemical
properties of solutions of K, Mg, and Ca perchlorates are also close
to real values. The study of the structure of solvate complexes of
salts of alkali and alkaline earth metals with sulfolane by quantum
chemical and molecular dynamics modeling showed that the first solvate
shell of metal cations consists of sulfolane molecules. Regardless
of the nature of the cation, sulfolane is coordinated to the metal
cation by only one oxygen atom. Based on the analysis of the calculated
values of the physicochemical properties of solutions of metal perchlorates
in sulfolane, it can be concluded that they can be used as electrolyte
systems of electrochemical energy storage devices with negative electrodes
made of alkali and alkaline earth metals