In this study, we explore the influence of ion concentration and pressure on the Li-ion transport mechanism and in turn on its conductivity in PEO by performing molecular dynamics (MD) simulations of a lithium salt (lithium bis(trifluoromethane) sulfonamide (LiTFSI)) in polymer matrix of poly-ethylene oxide (PEO). We explored the influence of pressure to examine if it has any role in increasing the performance of PEO as an electrolyte. We computed parameters like diffusivity, conductivity and transference numbers that are crucial in determining the performance of PEO as a potential electrolyte for lithium ion batteries. We observe that diffusivity and conductivity decrease with increase in pressure while transference number remain almost independent. The simulation framework can be further used to explore polymers other than PEO as an electrolyte material or to test different block copolymers based on PEO.
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