Kolesnik Y. Microscopic structure and dynamics of electrolyte solutions in acetonitrile and methanol: molecular dynamics simulation

Objects of investigation: solutions of LiClO4, LiBF4 and LiBr in acetonitrile and methanol. Aim of investigation: development of the model insight and theoretical conceptions of structure and dynamical properties of lithium salts solutions in acetonitrile and methanol on microscopic level, depending on temperature, electrolite concentration and anion. Method: molecular dynamics simulation. Models of geometry of first solvation shells of Li+, ClO4–, BF4– and Br– in acetonitrile and methanol and of ion pairs in methanol were proposed. Analytical models for describing linear velocity ACF and constrained translations spectra of AN and MeOH molecules and of Li+ and ClO4– ions in infinitely diluted solutions were proposed. Characteristics of influence of Li+, ClO4–, BF4– and Br– ions on the dynamics of acetonitrile and methanol molecules in their solvation shells were ascertained. Application: utilization of obtained microscopic dynamic and structural properties for prediction of practically useful properties of electrolyte solutions (electrochemistry)