Polyethylene oxide is without contest the most extensively studied polymer for polymer electrolytes applications since the 70’s. However, polyacrylonitrile derivative polymers are also of interest due to the particular interactions between lithium ions and nitriles groups.

In this example, we focused on a random copolymer based on acrylonitrile and butyl acrylate containing two different lithium salt namely Lithium iodine and LiTFSI. Among the different properties of interest in this field, morphologies, ionic conductivity or electrochemical stability will be mentioned in addition to properties specific to polymeric system such as the glass transition temperature.

These properties were obtained within the MedeA environment using classical molecular dynamics with LAMMPS associated to PCFF+ forcefield or MOPAC at PM7 semi-empirical level.