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.

Simulations of γ-Valerolactone Solvents and Electrolytes for Lithium Batteries Using Polarizable Molecular Dynamics / Pierini, Adriano; Migliorati, Valentina; Gómez-Urbano, Juan Luis; Balducci, Andrea; Brutti, Sergio; Bodo, Enrico. - In: MOLECULES. - ISSN 1420-3049. - 30:2(2025), pp. 1-14. [10.3390/molecules30020230]

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

Pierini, Adriano
;
Migliorati, Valentina;Brutti, Sergio;Bodo, Enrico
2025

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.
2025
γ-valerolactone; electrolytes; lithium batteries; molecular dynamics; polarizable forcefields
01 Pubblicazione su rivista::01a Articolo in rivista
Simulations of γ-Valerolactone Solvents and Electrolytes for Lithium Batteries Using Polarizable Molecular Dynamics / Pierini, Adriano; Migliorati, Valentina; Gómez-Urbano, Juan Luis; Balducci, Andrea; Brutti, Sergio; Bodo, Enrico. - In: MOLECULES. - ISSN 1420-3049. - 30:2(2025), pp. 1-14. [10.3390/molecules30020230]
File allegati a questo prodotto
File Dimensione Formato  
Pierini_Simulations_2025.pdf

accesso aperto

Tipologia: Versione editoriale (versione pubblicata con il layout dell'editore)
Licenza: Creative commons
Dimensione 2.31 MB
Formato Adobe PDF
2.31 MB Adobe PDF
Pierini_supplementary_Simulations_2025.pdf

accesso aperto

Note: Supplementary material
Tipologia: Altro materiale allegato
Licenza: Creative commons
Dimensione 781.11 kB
Formato Adobe PDF
781.11 kB Adobe PDF

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1730709
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus ND
  • ???jsp.display-item.citation.isi??? 0
social impact