Unraveling local structures of Salt-in-Water and Water-in-Salt electrolytes via ab initio molecular dynamics
Thaciana Malaspina, Guilherme Colherinhas, Stephen E. Weitzner, Brandon C. Wood, Eudes Eterno Fileti
Topics & Concepts
ElectrolyteMolecular dynamicsSolvationChemistrySalt (chemistry)Ab initioSolvation shellChemical physicsElectrochemistryIntermolecular forceIonAqueous solutionHydrogen bondComputational chemistryMoleculePhysical chemistryOrganic chemistryElectrodeAdvanced Battery Materials and TechnologiesIonic liquids properties and applicationsAdvanced battery technologies research