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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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Furkejuvvon:
Váldodahkkit: Dr. Adriano Pierini, Ms. Vanessa Piacentini, Dr. Juan Luis Gómez‐Urbano, Prof. Andrea Balducci, Prof. Sergio Brutti, Prof. Enrico Bodo
Materiálatiipa: Artigo
Giella:Inglês
Almmustuhtton: Wiley-VCH 2024-11-01
Ráidu:ChemistryOpen
Fáttát:
Polarizable Molecular Dynamics
Electrolytes
Force Field
Glyoxal Diacetals
Liŋkkat:https://doi.org/10.1002/open.202400134
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