Improving lithium-ion battery safety and performance through co-solvent electrolytes : insights from molecular dynamics simulations

Name: Nudchakorn Supakamnerd

Organization : Chulalongkorn University. Faculty of Science

Name: Manaswee Suttipong

Organization : Chulalongkorn University. Faculty of Science

Email : manaswee.s@chula.ac.th

keyword: Battery safety

LCSH: Zinc ion batteries

LCSH: Electrolytes

LCSH: Batteries -- Safety measures

LCSH: Molecular dynamics

Abstract: Lithium-ion batteries (LIBs) are crucial for powering portable electronics and electric vehicles, yet the flammability and safety risks associated with conventional electrolytes remain significant challenges. Standard electrolytes, consisting of lithium hexafluorophosphate (LiPF₆) dissolved in ethylene carbonate (EC), propylene carbonate (PC), and dimethyl carbonate (DMC), provide high ionic conductivity but pose safety concerns. To address this issue, trihexyl phosphate (THP) has been explored as a co-solvent to enhance electrolyte safety. This study utilizes molecular dynamics (MD) simulations to investigate the structural and dynamical properties of LiPF₆ in EC/PC and EC/DMC mixtures, both with and without 10 wt.% THP. The addition of THP altered the solvation structure by coordinating with Li⁺ ions and displacing EC, PC, and DMC molecules from the first solvation shell. PF₆⁻ anions remained strongly associated with Li⁺ ions, contributing to increased electrostatic interference. The EC/DMC mixture with 10 wt.% THP achieved an ionic conductivity of 3.63 mS/cm and a Li⁺ transference number of 0.44, reflecting a favorable balance between ion mobility and stability. These findings demonstrate the potential of THP as an additive for improving the safety and performance of LIB electrolytes, offering a promising approach for designing next-generation battery systems.

King Mongkut's University of Technology North Bangkok. Central Library

Address: BANGKOK

Email: library@kmutnb.ac.th

Created: 2025

Modified: 2025-10-29

Issued: 2025-10-29

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BibliograpyCitation : In The Chemical Society of Thailand under the Patronage of Professor Dr. Her Royal Highness Princess Chulabhorn Krom Phra Srisavangavadhana and Suranaree University of Technology. Institute of Science. School of Chemistry. Pure and Applied Chemistry International Conference 2025 (PACCON 2025) (pp.733-739). Bangkok : The Chemical Society of Thailand under the Patronage of Professor Dr. Her Royal Highness Princess Chulabhorn Krom Phra Srisavangavadhana in association with the School of Chemistry, Institute of Science, Suranaree University of Technology, 2025

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