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

Autor: Pierini A; Department of Chemistry, University of Rome La Sapienza, P. Aldo Moro 5, 00185, Rome, Italy., Piacentini V; Department of Chemistry, University of Rome La Sapienza, P. Aldo Moro 5, 00185, Rome, Italy., Gómez-Urbano JL; Institute for Technical Chemistry and Environmental Chemistry, Friedrich-Schiller University Jena, Philosophenweg 7a, 07743, Jena, Germany.; Center for Energy and Environmental Chemistry Jena (CEEC), Friedrich-Schiller University Jena, Philosophenweg 7a, 07743, Jena, Germany., Balducci A; Institute for Technical Chemistry and Environmental Chemistry, Friedrich-Schiller University Jena, Philosophenweg 7a, 07743, Jena, Germany.; Center for Energy and Environmental Chemistry Jena (CEEC), Friedrich-Schiller University Jena, Philosophenweg 7a, 07743, Jena, Germany., Brutti S; Department of Chemistry, University of Rome La Sapienza, P. Aldo Moro 5, 00185, Rome, Italy.; Istituto dei Sistemi Complessi, Consiglio Nazionale delle Ricerche, P. Aldo Moro 5, 00185, Rome, Italy., Bodo E; Department of Chemistry, University of Rome La Sapienza, P. Aldo Moro 5, 00185, Rome, Italy.
Jazyk: angličtina
Zdroj: ChemistryOpen [ChemistryOpen] 2024 Nov; Vol. 13 (11), pp. e202400134. Date of Electronic Publication: 2024 Jul 31.
DOI: 10.1002/open.202400134
Abstrakt: 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 fluids. Using molecular dynamics simulations, we have investigated the structural features and the solvation properties of both the neat liquids and of the corresponding 1 M LiTFSI electrolytes at the molecular level. We present a detailed analysis of the Li ion solvation shells, of their structure and highlight the different behavior of the solvents in terms of their molecular structure and coordinating features.
(© 2024 The Authors. ChemistryOpen published by Wiley-VCH GmbH.)
Databáze: MEDLINE
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