Computational simulation of the electrolytic medium of secondary alkali and/or alkaline earth metal ion batteries

Abstract

Computational simulation is an indispensable tool to investigate dynamic processes and interactions mechanisms at the molecular level. The usefulness and importance of molecular simulations were recognized in the 2013 Nobel Prize in Chemistry for M. Karplus, A. Warshel and M. Levitt for "the development of multiscale models for complex chemical systems."In this project, models will be developed to be applied in the prediction of structural and dynamic properties (transport properties) of ionic liquids, mainly as regards their application as an electrolytic medium for sodium and/or magnesium and/or potassium batteries, which are new classes of batteries with potential advantages over lithium batteries.The atomistic force field for ionic liquid and alkali or alkaline earth metal ion may be an adaptation of commonly used force fields or will suffer an improvement to be able to detail short-range electrostatic interactions. Subsequently, the model will be extended to a coarse-grained resolution, via top-down approach.Ionic liquids are salts that are molten (i.e., liquid state) at room temperature. Different physicochemical properties can be obtained due to the immense amount of cations (organic) and anions that can be combined. There is great interest in applying this class of solvents as battery electrolytes due to their electrochemical stability and the ability to dissolve and conduct ions typically used in secondary batteries (alkaline or alkaline earth ions), in addition to overcoming the problems of carbonate-based electrolytes from traditional lithium batteries.