TY - CONF
T1 - Molecular dynamics modeling of structural battery components
AU - Verners, Osvalds
AU - Van Duin, Adri C.T.
AU - Wagemaker, Marnix
AU - Simone, Angelo
N1 - Funding Information:
The research leading to these results has received funding from the European Research Council under the European Union’s Seventh Framework Programme (FP7/2007-2013) / ERC Grant agreement n◦617972.
Funding Information:
The research leading to these results has received funding from the European Research Council under the European Union's Seventh Framework Programme (FP7/2007-2013) / ERC Grant agreement n◦ 617972.
Publisher Copyright:
© 2015 International Committee on Composite Materials. All rights reserved.
PY - 2015
Y1 - 2015
N2 - 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.
AB - 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.
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M3 - Paper
AN - SCOPUS:85053135641
T2 - 20th International Conference on Composite Materials, ICCM 2015
Y2 - 19 July 2015 through 24 July 2015
ER -