List of Journal Publications
2018
2.
Verners, Osvalds, Lyulin, Alexey V., Simone, A.
Salt concentration dependence of the mechanical properties of LiPF6/poly(propylene glycol) acrylate electrolyte at a graphitic carbon interface: A reactive molecular dynamics study Journal Article
In: JOURNAL OF POLYMER SCIENCE. PART B, POLYMER PHYSICS, vol. 56, no. 9, pp. 718–730, 2018.
Abstract | BibTeX | Tags: Failure properties, Molecular dynamics, Solid polymer electrolyte, Viscoelastic properties | Links:
@article{Verners2018,
title = {Salt concentration dependence of the mechanical properties of LiPF6/poly(propylene glycol) acrylate electrolyte at a graphitic carbon interface: A reactive molecular dynamics study},
author = {Osvalds Verners and Alexey V. Lyulin and A. Simone},
doi = {10.1002/polb.24584},
year = {2018},
date = {2018-01-01},
journal = {JOURNAL OF POLYMER SCIENCE. PART B, POLYMER PHYSICS},
volume = {56},
number = {9},
pages = {718–730},
publisher = {John Wiley and Sons Inc.},
abstract = {This reactive molecular dynamics study explores the salt concentration dependence of the viscoelastic and mechanical failure properties of a poly(propylene glycol)/LiPF6-based solid polymer electrolyte (SPE) at a graphitic carbon electrode interface. To account for the finite-size effect of interface-confined SPE films, the properties of two distinct film thicknesses are compared with the respective bulk properties. Additionally, the effect of uniaxial compression in the interface-normal direction on free energy profiles of Li-ion SPE-desolvation is studied.},
keywords = {Failure properties, Molecular dynamics, Solid polymer electrolyte, Viscoelastic properties},
pubstate = {published},
tppubtype = {article}
}
This reactive molecular dynamics study explores the salt concentration dependence of the viscoelastic and mechanical failure properties of a poly(propylene glycol)/LiPF6-based solid polymer electrolyte (SPE) at a graphitic carbon electrode interface. To account for the finite-size effect of interface-confined SPE films, the properties of two distinct film thicknesses are compared with the respective bulk properties. Additionally, the effect of uniaxial compression in the interface-normal direction on free energy profiles of Li-ion SPE-desolvation is studied.
2016
1.
Verners, Osvalds, Thijsse, Barend J., Duin, Adri C. T., Simone, A.
Salt concentration effects on mechanical properties of LiPF6/poly(propylene glycol) diacrylate solid electrolyte: Insights from reactive molecular dynamics simulations Journal Article
In: ELECTROCHIMICA ACTA, vol. 221, pp. 115–123, 2016.
Abstract | BibTeX | Tags: Failure properties, Molecular dynamics, Solid polymer electrolyte, Viscoelastic properties | Links:
@article{Verners2016,
title = {Salt concentration effects on mechanical properties of LiPF6/poly(propylene glycol) diacrylate solid electrolyte: Insights from reactive molecular dynamics simulations},
author = {Osvalds Verners and Barend J. Thijsse and Adri C. T. Duin and A. Simone},
doi = {10.1016/j.electacta.2016.10.035},
year = {2016},
date = {2016-01-01},
journal = {ELECTROCHIMICA ACTA},
volume = {221},
pages = {115–123},
publisher = {Elsevier Ltd},
abstract = {Multifunctional composites with load carrying and electrical energy storage capability are relevant for diverse applications. Due to often conflicting requirements for improving both functions, extended knowledge of mechanical material properties is crucial. This study analyzes the mechanical properties of a solid polymer electrolyte material for structural battery applications by means of reactive molecular dynamics simulations. Specifically, conditions for improving load carrying capacity are considered. With the aim of determining optimum salt concentration for mechanical performance, we report the findings on the electrolyte salt effects on the polymer's mechanical properties, including hydrostatic failure behavior. The findings indicate a possibility for stiffness improvement above a threshold concentration value, as well as significant differences in isotropic compression and expansion failure behavior. In isotropic expansion and shear, small failure strength and failure strain reduction at increasing salt concentration is observed. In hydrostatic compression no material failure is observed up to 10 GPa. As a part of the molecular dynamics potential validation, the observed differences between references and test simulation results for ion transport related properties of a common solid polymer electrolyte have been assessed and discussed.},
keywords = {Failure properties, Molecular dynamics, Solid polymer electrolyte, Viscoelastic properties},
pubstate = {published},
tppubtype = {article}
}
Multifunctional composites with load carrying and electrical energy storage capability are relevant for diverse applications. Due to often conflicting requirements for improving both functions, extended knowledge of mechanical material properties is crucial. This study analyzes the mechanical properties of a solid polymer electrolyte material for structural battery applications by means of reactive molecular dynamics simulations. Specifically, conditions for improving load carrying capacity are considered. With the aim of determining optimum salt concentration for mechanical performance, we report the findings on the electrolyte salt effects on the polymer's mechanical properties, including hydrostatic failure behavior. The findings indicate a possibility for stiffness improvement above a threshold concentration value, as well as significant differences in isotropic compression and expansion failure behavior. In isotropic expansion and shear, small failure strength and failure strain reduction at increasing salt concentration is observed. In hydrostatic compression no material failure is observed up to 10 GPa. As a part of the molecular dynamics potential validation, the observed differences between references and test simulation results for ion transport related properties of a common solid polymer electrolyte have been assessed and discussed.
