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Computational study of materials with application in energy storage


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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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)
DE SOUZA, RAFAEL MAGLIA; LOURENCO, TUANAN C.; AMARAL DE SIQUEIRA, LEONARDO JOSE; KARTTUNEN, MIKKO; DA SILVA, JUAREZ L. F.; DIAS, LUIS GUSTAVO. Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid. JOURNAL OF MOLECULAR LIQUIDS, v. 338, SEP 15 2021. Web of Science Citations: 0.
LEMOS PEREIRA, GUILHERME FERREIRA; FILETI, EUDES ETERNO; AMARAL SIQUEIRA, LEONARDO JOSE. Comparing Graphite and Graphene Oxide Supercapacitors with a Constant Potential Model. Journal of Physical Chemistry C, v. 125, n. 4, p. 2318-2326, FEB 4 2021. Web of Science Citations: 0.
SAMPAIO, ABNER MASSARI; LEMOS PEREIRA, GUILHERME FERREIRA; SALANNE, MATHIEU; AMARAL SIQUEIRA, LEONARDO JOSE. Comparing the performance of sulfonium and phosphonium ionic liquids as electrolytes for supercapacitors by molecular dynamics simulations. Electrochimica Acta, v. 364, DEC 20 2020. Web of Science Citations: 0.

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