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

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

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 a...

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Bibliographic Details
Main Authors: Adriano Pierini, Valentina Migliorati, Juan Luis Gómez-Urbano, Andrea Balducci, Sergio Brutti, Enrico Bodo
Format: Article
Language:English
Published: MDPI AG 2025-01-01
Series:Molecules
Subjects:
γ-valerolactone
electrolytes
lithium batteries
molecular dynamics
polarizable forcefields
Online Access:https://www.mdpi.com/1420-3049/30/2/230
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