Molecular dynamics modeling of structural battery components

Osvalds Verners, Adri Van Duin, Marnix Wagemaker, Angelo Simone

Research output: Contribution to conferencePaper

1 Citation (Scopus)

Abstract

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 (PF 6 ) 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 - Jan 1 2015
Event20th International Conference on Composite Materials, ICCM 2015 - Copenhagen, Denmark
Duration: Jul 19 2015Jul 24 2015

Other

Other20th International Conference on Composite Materials, ICCM 2015
CountryDenmark
CityCopenhagen
Period7/19/157/24/15

Fingerprint

Solid electrolytes
Distribution functions
Anions
Molecular dynamics
Negative ions
Ions
Plasticizers
Propylene Glycol
Solvation
Glycols
Complexation
Transport properties
Propylene
Carbonates
Ion exchange
Polymers
Ethylene
Temperature
ethylene carbonate

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Ceramics and Composites

Cite this

Verners, O., Van Duin, A., Wagemaker, M., & Simone, A. (2015). Molecular dynamics modeling of structural battery components. Paper presented at 20th International Conference on Composite Materials, ICCM 2015, Copenhagen, Denmark.
Verners, Osvalds ; Van Duin, Adri ; Wagemaker, Marnix ; Simone, Angelo. / Molecular dynamics modeling of structural battery components. Paper presented at 20th International Conference on Composite Materials, ICCM 2015, Copenhagen, Denmark.
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Verners, O, Van Duin, A, Wagemaker, M & Simone, A 2015, 'Molecular dynamics modeling of structural battery components' Paper presented at 20th International Conference on Composite Materials, ICCM 2015, Copenhagen, Denmark, 7/19/15 - 7/24/15, .

Molecular dynamics modeling of structural battery components. / Verners, Osvalds; Van Duin, Adri; Wagemaker, Marnix; Simone, Angelo.

2015. Paper presented at 20th International Conference on Composite Materials, ICCM 2015, Copenhagen, Denmark.

Research output: Contribution to conferencePaper

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Verners O, Van Duin A, Wagemaker M, Simone A. Molecular dynamics modeling of structural battery components. 2015. Paper presented at 20th International Conference on Composite Materials, ICCM 2015, Copenhagen, Denmark.