Monte Carlo simulation on lithium ion transport properties and conductivity in composite polymer electrolytes

Ion conduction in solid polymer electrolytes (SPEs) is a thermally activated hopping process in which ions with sufficient energy surmount energy barriers consisting of polymer’s activation energy, hop to vacant sites along a polymer chain and to neighbouring chains throughout the polymer electrolytes. Ionic motion in the SPEs is coupled to the disordered polymer chain segments that are also evolving with time. Thus, stochastic Monte Carlo (MC) method with Fortran programming language is used to develop a model capable to describe the ionic transport in SPEs based on PEO, PMMA etc. A single ion MC model developed to simulate the velocity and energy of an ion in SPEs under influence of various electric fields at 300 K shows that the increasing electric fields increases the velocity and energy of the ion within SPEs