Charge Scaling in Classical Force Fields for Lithium Ions in Polymers.

ABSTRACT: Polymer electrolytes are of interest for applications in energy storage. Molecular simulations of ion transport in polymer electrolytes have been widely used to study the conductivity in these materials. Such simulations have generally relied on classical force fields. A peculiar feature of such force fields has been that in the particular case of lithium ions (Li⁺), their charge must be scaled down by approximately 20% to achieve agreement with experimental measurements of ion diffusivity. In this work, we present first-principles calculations that serve to justify the charge-scaling factor and van der Waals interaction parameters for Li⁺ diffusion in poly(ethylene glycol) (PEO) with bistriflimide (TFSI^-) counterions. Our results indicate that a scaling fa

SUBMITTER: Liang D 

PROVIDER: S-EPMC11483941 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature