AB INITIO AND CLASSICAL MOLECULAR DYNAMICS SIMULATIONS IN THE DESIGN OF NOVEL ELECTRODE AND ELECTROLYTE MATERIALS FOR ENERGY STORAGE APPLICATIONS

• Grant number: 24/01847-1
• Support Opportunities: Regular Research Grants
• Start date: July 01, 2024
• End date: June 30, 2026
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Márcio Porto Basgalupp
• Grantee: Márcio Porto Basgalupp
• 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: Thaciana Valentina Malaspina Fileti

Abstract

The general overarching goals of this project are twofold: to enhance the performance of supercapacitors by optimizing their electrolytes, and to improve their electrodes by employing classical and quantum molecular dynamics techniques. For electrolyte optimization, the project will investigate aqueous and organic electrolytes containing Li-TFSI, Li-PF6, Na-PF6, Na-TFSI, and TEA-BF4. Among the organic ones important additives electrolytes such as EC, PC, DMC, and gBL, will be investigated. For electrode optimization, the project will concentrate on the applications of 2D materials such as those in the graphene family, boron-nitride (h-BN), phosphorene, Mxenes (in particular, TiMC and MoS2), and other recently-investigated carbonaceous materials, such as graphullerene and diamane. By exploring these areas, this project will contribute to the development of more efficient and cost-effective energy storage solutions. Given the breadth of the themes, the project has the potential to address a range of challenges and opportunities within the field of energy storage over the next five years. (AU)