تهمینه جلالی

In this study, the effect of ionic symmetry and liberational motion on macroscopic properties of some lithium cell electrolytes was investigated. We utilized the charge lever moment (CLM) concept to establish the dynamical behavior of ionic liquids. The CLM value was specified using density functional theory and characterized for each ionic liquid using the electronic structure. In particular, we surveyed the impact of the basis set, method, lithium presence and ions shapes, sizes, and the heteroatom type on CLM.