Molecular modeling of water-in-salt electrolytes: A comprehensive analysis of polarization effects and force field parameters in molecular dynamics simulations
Accurate modeling of highly concentrated aqueous solutions, such as water-in-salt (WiS)
electrolytes in battery applications, requires proper consideration of polarization …
electrolytes in battery applications, requires proper consideration of polarization …
Mixture of an ionic liquid and organic solvent at graphene: interface structure and ORR mechanism
S Pavlov, S Kislenko - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Aprotic lithium–oxygen batteries are attracting the attention of the scientific community due to
their outstanding theoretical performance, which, however, still has not been achieved in …
their outstanding theoretical performance, which, however, still has not been achieved in …
Construction of a Polarizable Force Field for Molecular Dynamics Simulation of a NaOTF Water-In-Salt Electrolyte
To model a NaOTF Water-in-Salt (WiS) electrolyte using classical Molecular Dynamics (MD)
simulations, we explore various force fields where atomic polarization is accounted for at …
simulations, we explore various force fields where atomic polarization is accounted for at …