Molecular dynamics modeling of structural battery components

Osvalds Verners, Adri C.T. Van Duin, Marnix Wagemaker, Angelo Simone

Research output: Contribution to conferencePaperpeer-review

2 Scopus citations


A crosslinked polymer based solid electrolyte prototype material -poly(propylene glycol) diacrylate-is studied using the reactive molecular dynamics force field ReaxFF. The focus of the study is the evaluation of the effects of equilibration and added plasticizer (ethylene carbonate) or anion (PF6 ) components on Li ion transport properties in the solid electrolyte. The study includes initial evaluation of the force field, including bond dissociation characteristics, relevant for material failure, and elastic properties at room temperature, relevant for the structural application purpose. All considered systems indicate enhancement of Li ion diffusivity with respect to the 1 atm equilibrated system without additives/anions. Based on Li-O radial distribution function and integral radial distribution function comparisons, this is attributed to differences in Li solvation structure and related plastification, complexation and solvent exchange mechanisms.

Original languageEnglish (US)
StatePublished - 2015
Event20th International Conference on Composite Materials, ICCM 2015 - Copenhagen, Denmark
Duration: Jul 19 2015Jul 24 2015


Other20th International Conference on Composite Materials, ICCM 2015

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Ceramics and Composites


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