Coupled ion transport in concentrated PEO–LiTFSI polymer electrolytes

Abstract

Understanding how microscopic mechanisms govern macroscopic transport properties is important for development of improved electrolytes for Li-ion batteries. The archetypal polymer electrolyte PEO-LiTFSI has been investigated for more than three...

Effect of the Ion, Solvent, and Thermal Interaction Coefficients on Battery Voltage

“…Moreover, if the motion of the cosolvent chosen as frame of reference is unknown, the interpretation of the transport coefficients becomes less transparent. 35,36 Coefficients for Isothermal Diffusion. As mentioned, the electrolyte can be equivalently described by the mixed component or the neutral-only component scenario.…”

“…Note, however, that upon going from the barycentric to a cosolvent as frame of reference, some information about the system is lost, e.g., the correlation of the solvent components EC and DEC, L ED . Moreover, if the motion of the cosolvent chosen as frame of reference is unknown, the interpretation of the transport coefficients becomes less transparent. , …”

Ion Transport in Polymer Electrolytes: Building New Bridges between Experiment and Molecular Simulation

“…For the development of force fields, in addition to targeting the self-diffusion coefficients, the steady-state transference number t +,ss which is highly accessible from experiments, can be used for calibration. Moreover, the thermodynamic factor ( 1 + normald nobreak0em0.25em⁡ ln nobreak0em.25em⁡ y normald nobreak0em0.25em⁡ ln nobreak0em.25em⁡ c ) can also be computed through the Kirkwood–Buff integral and benchmarked against experimental measurements. This further allows the salt diffusion coefficient D salt 0 to be predicted from molecular simulations using eq .…”