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...
Saved in:
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-01-01
|
| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/30/2/230 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832587878287278080 |
|---|---|
| author | Adriano Pierini Valentina Migliorati Juan Luis Gómez-Urbano Andrea Balducci Sergio Brutti Enrico Bodo |
| author_facet | Adriano Pierini Valentina Migliorati Juan Luis Gómez-Urbano Andrea Balducci Sergio Brutti Enrico Bodo |
| author_sort | Adriano Pierini |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-ba7c2d4877b24fa1927d4c3eab6f69de |
| institution | Kabale University |
| issn | 1420-3049 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj-art-ba7c2d4877b24fa1927d4c3eab6f69de2025-01-24T13:43:11ZengMDPI AGMolecules1420-30492025-01-0130223010.3390/molecules30020230Simulations of γ-Valerolactone Solvents and Electrolytes for Lithium Batteries Using Polarizable Molecular DynamicsAdriano Pierini0Valentina Migliorati1Juan Luis Gómez-Urbano2Andrea Balducci3Sergio Brutti4Enrico Bodo5Department of Chemistry, Sapienza University of Rome, P. le Aldo Moro 5, 00185 Rome, ItalyDepartment of Chemistry, Sapienza University of Rome, P. le Aldo Moro 5, 00185 Rome, ItalyInstitute for Technical Chemistry and Environmental Chemistry, Friedrich-Schiller University, Philosophenweg 7a, 07743 Jena, GermanyInstitute for Technical Chemistry and Environmental Chemistry, Friedrich-Schiller University, Philosophenweg 7a, 07743 Jena, GermanyDepartment of Chemistry, Sapienza University of Rome, P. le Aldo Moro 5, 00185 Rome, ItalyDepartment of Chemistry, Sapienza University of Rome, P. le Aldo Moro 5, 00185 Rome, ItalyIn 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.https://www.mdpi.com/1420-3049/30/2/230γ-valerolactoneelectrolyteslithium batteriesmolecular dynamicspolarizable forcefields |
| spellingShingle | Adriano Pierini Valentina Migliorati Juan Luis Gómez-Urbano Andrea Balducci Sergio Brutti Enrico Bodo Simulations of γ-Valerolactone Solvents and Electrolytes for Lithium Batteries Using Polarizable Molecular Dynamics Molecules γ-valerolactone electrolytes lithium batteries molecular dynamics polarizable forcefields |
| title | Simulations of γ-Valerolactone Solvents and Electrolytes for Lithium Batteries Using Polarizable Molecular Dynamics |
| title_full | Simulations of γ-Valerolactone Solvents and Electrolytes for Lithium Batteries Using Polarizable Molecular Dynamics |
| title_fullStr | Simulations of γ-Valerolactone Solvents and Electrolytes for Lithium Batteries Using Polarizable Molecular Dynamics |
| title_full_unstemmed | Simulations of γ-Valerolactone Solvents and Electrolytes for Lithium Batteries Using Polarizable Molecular Dynamics |
| title_short | Simulations of γ-Valerolactone Solvents and Electrolytes for Lithium Batteries Using Polarizable Molecular Dynamics |
| title_sort | simulations of γ valerolactone solvents and electrolytes for lithium batteries using polarizable molecular dynamics |
| topic | γ-valerolactone electrolytes lithium batteries molecular dynamics polarizable forcefields |
| url | https://www.mdpi.com/1420-3049/30/2/230 |
| work_keys_str_mv | AT adrianopierini simulationsofgvalerolactonesolventsandelectrolytesforlithiumbatteriesusingpolarizablemoleculardynamics AT valentinamigliorati simulationsofgvalerolactonesolventsandelectrolytesforlithiumbatteriesusingpolarizablemoleculardynamics AT juanluisgomezurbano simulationsofgvalerolactonesolventsandelectrolytesforlithiumbatteriesusingpolarizablemoleculardynamics AT andreabalducci simulationsofgvalerolactonesolventsandelectrolytesforlithiumbatteriesusingpolarizablemoleculardynamics AT sergiobrutti simulationsofgvalerolactonesolventsandelectrolytesforlithiumbatteriesusingpolarizablemoleculardynamics AT enricobodo simulationsofgvalerolactonesolventsandelectrolytesforlithiumbatteriesusingpolarizablemoleculardynamics |