A Polarizable Forcefields for Glyoxal Acetals as Electrolyte Components for Lithium‐Ion Batteries

Abstract In this work we have derived the parameters of an AMOEBA‐like polarizable forcefield for electrolytes based on tetramethoxy and tetraethoxy‐glyoxal acetals, and propylene carbonate. The resulting forcefield has been validated using both ab‐initio data and the experimental properties of the...

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Auteurs principaux:	Dr. Adriano Pierini, Ms. Vanessa Piacentini, Dr. Juan Luis Gómez‐Urbano, Prof. Andrea Balducci, Prof. Sergio Brutti, Prof. Enrico Bodo
Format:	Artigo
Langue:	Inglês
Publié:	Wiley-VCH 2024-11-01
Collection:	ChemistryOpen
Sujets:	Polarizable Molecular Dynamics Electrolytes Force Field Glyoxal Diacetals
Accès en ligne:	https://doi.org/10.1002/open.202400134
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