The structure and energetics of cryolite melts

Abstract

A method of solvation energy computation is proposed for ions and molecules in the environment of an ionic melt, based on the approximation of the ionic melt as an ideal conductor. The method is used to compute equilibrium constants of some equilibria in cryolite melt. Theoretically obtained results predict that aluminium is bound in tetra¯uorocomplexes AlF À 4 .

Topological Analysis of the Electron Localization Function: A Help for Understanding the Complex Structure of Cryolitic Melts

“…Recently, computational chemistry has provided insight into the structural and chemical properties of the species involved in these complex media. [21][22][23][24][25][26] In particular, a novel approach for the study of molecular bonding properties has been employed and validated in the case of chloro-fluoride complexes for which experimental data are well established. 24,26 In this paper, we develop this new theoretical methodology in order to study the complex chemical interactions characterizing the cryolitic melt.…”