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Computational simulation of electrolytes composed of weak coordination solvents confined in carbon electrodes for storage of energy

Grant number: 24/03875-2
Support Opportunities:Scholarships in Brazil - Scientific Initiation
Effective date (Start): June 01, 2024
Effective date (End): May 31, 2025
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Leonardo José Amaral de Siqueira
Grantee:Fernando Vaccarelli Rodrigues
Host Institution: Instituto de Ciências Ambientais, Químicas e Farmacêuticas (ICAQF). Universidade Federal de São Paulo (UNIFESP). Campus Diadema. Diadema , SP, Brazil


New energy sources that can replace the burning of fossil fuels are in development. In this context, energy storage devices (batteries and supercapacitors) are under extensive study. The search for new materials and detailed understanding at the molecular level these energy storage devices are highly desired. In this sense, this project aims to study structural and transport properties of weakly coordinating electrolytes through Molecular Dynamics simulations. After the understanding these bulk properties of electrolytes, simulations of these at the interface with models of carbon electrodes, for example, activated carbon, applying voltage will be carried out to evaluate structural and electrical properties of electrolytes at the interface with porous electrodes.Non-equilibrium simulations will be carried out to study the charging mechanism of the electrochemical energy storage devices with different electrolytes weaklycoordinates and different types of electrodes (expanded graphite and/or activated carbon).

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