| Grant number: | 19/18125-0 |
| Support type: | Regular Research Grants |
| Duration: | April 01, 2020 - March 31, 2022 |
| Field of knowledge: | Physical Sciences and Mathematics - Chemistry - Physical-Chemistry |
| Principal researcher: | Leonardo José Amaral de Siqueira |
| Grantee: | Leonardo José Amaral de Siqueira |
| Home Institution: | Instituto de Ciências Ambientais, Químicas e Farmacêuticas (ICAQF). Universidade Federal de São Paulo (UNIFESP). Campus Diadema. Diadema , SP, Brazil |
| Assoc. researchers: | Hudson Giovani Zanin |
Abstract
Due to environmental issues, new energy sources that can replace fossil fuels are under development. In this context, energy storage devices (batteries and supercapacitors) are under extensive study. The search for new materials and the detailed understanding at molecular level of these energy storage devices are highly desired. In this sense, this project aims to perform simulations of Molecular Dynamics of electrolytes at the interface with electrode models by applying voltage and to study structural and electrical properties of different electrolytes at the interface with electrodes. Non-equilibrium simulations will be performed to study the charging mechanism of supercapacitors with different electrolytes (ionic liquids, ionic liquid solutions in organic solvents, water in salt) and different types of electrodes (graphene, graphene oxide and mixed electrodes). In addition, development and modification of simulation codes will be performed for the study involving graphene oxide and mixed electrodes. (AU)
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