Modeling Ion Conduction in Soft Electrolytes

Abstract

Soft electrolytes, which combine the mechanical stability of solids and the higher ionic mobility of liquids, are promising materials for electrochemical devices. This review presents several theoretical models and computational methods for the examination of ion conduction, especially in the context of soft electrolytes. The difference in theoretical models for the accurate determination of transport properties depends on the choice of the electrolyte. Calculations using density-functional theory provide insight into the activation energy barriers associated with ion migration and interaction energies. Molecular dynamics (MD) and ab initio MD simulations are used for the determination of diffusion coefficients, ionic conductivity, and transference numbers, which can support experimental observations. Coarse-grained MD simulations provide insight on microstructure and dynamics. Machine learning algorithms trained from data derived using ab initio quantum chemistry calculations can be employed to rapidly screen a large number of materials, which can accelerate the synthesis of efficient electrolytes.