The sensitive aspects of modelling polymer–ceramic composite solid-state electrolytes using molecular dynamics simulations
Melania Kozdra, Daniel Brandell, C. Moysés Araújo, Amber Mace
Abstract
(LLZO) poly(ethylene oxide) (PEO) system, in order to test how sensitive the outcome is to each variation. The study shows that the static and dynamic properties of Li-ion are significantly affected by van der Waals parameters as well as the surface terminations, while the thickness of the interfacial region - where the structure-dynamic properties are different as compared to the bulk-like regime - is the same irrespective of the simulation setup.
Topics & Concepts
Molecular dynamicsCeramicElectrolyteComposite numberPolymerMaterials scienceChemical physicsDynamics (music)Polymer electrolytesSensitivity (control systems)Composite materialNanotechnologyChemistryPhysical chemistryPhysicsComputational chemistryIonic conductivityEngineeringElectronic engineeringElectrodeAcousticsAdvanced Battery Materials and TechnologiesAdvancements in Battery MaterialsSolid-state spectroscopy and crystallography