@article{TEXTUAL,
      recid = {13548},
      author = {Liang, Dongyue and Chen, Yuxi and Deng, Chuting and de  Pablo, Juan J.},
      title = {Charge Scaling in Classical Force Fields for Lithium Ions  in Polymers},
      journal = {ACS Macro Letters},
      address = {2024-09-13},
      number = {TEXTUAL},
      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<sup>+</sup>), 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<sup>+</sup> diffusion in poly(ethylene glycol) (PEO)  with bistriflimide (TFSI–) counterions. Our results  indicate that a scaling factor of 0.79 provides good  agreement with DFT calculations over a relatively wide  range of Li<sup>+</sup> concentrations and temperatures,  consistent with past reports where that factor was adjusted  by trial and error. We also show that such a scaling factor  leads to diffusivities that are in quantitative agreement  with experimental measurements.},
      url = {http://knowledge.uchicago.edu/record/13548},
}