Simulations of γ-Valerolactone Solvents and Electrolytes for Lithium Batteries Using Polarizable Molecular Dynamics.

Adriano Pierini, Valentina Migliorati, Juan Luis Gómez-Urbano, Andrea Balducci, Sergio Brutti, Enrico Bodo

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Article in Molecules (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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1 citing paper in PubMed.

Rational Formulation of Ether-Lactone Electrolytes for Safe and Sustainable Ni-Rich Lithium-Ion Batteries.Angewandte Chemie (International ed. in English) · 2026
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6 authors.

Adriano PieriniDepartment of Chemistry, Sapienza University of Rome, P. le Aldo Moro 5, 00185 Rome, Italy.

Valentina MiglioratiDepartment of Chemistry, Sapienza University of Rome, P. le Aldo Moro 5, 00185 Rome, Italy.ORCID 0000-0003-4733-6188

Juan Luis Gómez-UrbanoInstitute for Technical Chemistry and Environmental Chemistry, Friedrich-Schiller University, Philosophenweg 7a, 07743 Jena, Germany.ORCID 0000-0001-7002-6036

Andrea BalducciInstitute for Technical Chemistry and Environmental Chemistry, Friedrich-Schiller University, Philosophenweg 7a, 07743 Jena, Germany.

Sergio BruttiDepartment of Chemistry, Sapienza University of Rome, P. le Aldo Moro 5, 00185 Rome, Italy.ORCID 0000-0001-8853-9710

Enrico BodoDepartment of Chemistry, Sapienza University of Rome, P. le Aldo Moro 5, 00185 Rome, Italy.ORCID 0000-0001-8449-4711

Funding

European Union 101069738Sapienza Università di Roma RM12117A33BCD47C.Sapienza University of Rome AR12117A8AE9CAA3Sapienza University of Rome RM122181677EDA1DSapienza University of Rome RM123188DE5479DA

6 · The paper itself

Abstract

In this paper, we present a molecular dynamics study of the structural and dynamical properties of γ-valerolactone (GVL) both as a standalone solvent and in electrolyte formulations for electrochemistry applications. This study involves developing a new parameterization of a polarizable forcefield and applying it to simulate pure GVL and selected salt solutions. The forcefield was validated with experimental bulk data and quantum mechanical calculations, with excellent agreement obtained in both cases. Specifically, two 1M electrolyte solutions of lithium bis(fluorosulfonyl)imide and lithium bis(oxalate)borate in GVL were simulated, focusing on their ionic transport and highlighting ion solvation structure. Ion pairing in the electrolytes was also investigated through enhanced sampling molecular dynamics, obtaining a detailed picture of the ion dynamics in the GVL solution.

Indexed as

electrolyteslithium batteriesmolecular dynamicspolarizable forcefieldsγ-valerolactone

Identifiers

PMID39860100

DOI10.3390/molecules30020230

PMCPMC11768070

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