Electric double layer formation and storing energy processes on graphene-based supercapacitors from electrical and thermodynamic perspectives

Autor(es)

Fileti, Eudes Eterno

• Tipo de documento: Artigo Científico
• Fonte: Journal of Molecular Modeling; v. 26, n. 6 MAY 28 2020.
• Citações Web of Science: 0

Resumo

Atomistic molecular dynamics simulations were used to investigate the processes of electrical double layer formation and electrolyte confinement in graphene-based supercapacitors. For both processes, free energy calculations were used to analyze the thermodynamics involved in the electrolyte confinement and its re-arrangement in a double layer on the electrode surface. The value of the free energy of the formation of the double electric layer was related to the energy required to charge the supercapacitor, i.e., the energy density stored, and compared with values obtained using Poisson's electrostatic formalism, which is the conventionally employed approach. Both analyzes were consistent with each other, presenting compatible values for the stored energy. (AU)

• Processo FAPESP: 17/11631-2 - CINE: desenvolvimento computacional de materiais utilizando simulações atomísticas, meso-escala, multi-física e inteligência artificial para aplicações energéticas
• Beneficiário: Juarez Lopes Ferreira da Silva
• Modalidade de apoio: Auxílio à Pesquisa - Programa Centros de Pesquisa em Engenharia