COMPUTATIONAL STUDY OF EUTETIC SOLVENTS FOR ENERGY STORAGE

• Grant number: 23/12286-8
• Support Opportunities: Regular Research Grants
• Start date: February 01, 2024
• End date: January 31, 2026
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Thaciana Valentina Malaspina Fileti
• Grantee: Thaciana Valentina Malaspina Fileti
• Host Institution: Instituto de Ciência e Tecnologia (ICT). Universidade Federal de São Paulo (UNIFESP). Campus São José dos Campos. São José dos Campos , SP, Brazil
• Associated researchers: Eudes Eterno Fileti

Abstract

Eutectic electrolytes represent a promising class of solvents with potential applications in supercapacitors and energy storage systems. This project aims to study and develop eutectic electrolytes, exploring their properties for the formulation of alternatives in energy storage systems. To ensure viability within the established timeframe, we focused our efforts on three specific topics:A) Investigation of eutectic electrolytes based on amino acids, aiming at a biodegradable, non-toxic, low cost and highly efficient electrolyte;B) Investigation of the impact of the position of the hydroxylated groups of the hydrogen bond donor species on the properties of eutectic electrolytes;C) Investigation of electrolyte/electrode interactions at interfaces at the atomic and electronic level, aiming to reveal microscopic details of the electrical double layer formed between eutectic electrolytes and electrodes.These topics will be approached through ab initio molecular dynamics simulations (AIMD) and/or classical simulations using force fields. With this approach, we will explore microscopic details of molecular interactions, providing crucial information for understanding and optimizing these electrolytes.The scientific relevance of this project lies in the advancement of knowledge about eutectic electrolytes, which will certainly contribute to the growth of this field of research in Brazil and, ultimately, to the search for more sustainable and efficient alternatives for electrochemical energy storage. (AU)

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

FILETI, EUDES ETERNO; VOROSHYLOVA, IULIIA V.; CORDEIRO, M. NATALIA D. S.; MALASPINA, THACIANA. A computational study of the ternary mixtures of NaPF₆-EC and choline glycine ionic liquid. Physical Chemistry Chemical Physics, v. 27, n. 4, p. 11-pg., 2024-12-26. (23/12286-8)