Computational study of materials with application in energy storage

• Grant number: 19/18125-0
• Support Opportunities: Regular Research Grants
• Start date: April 01, 2020
• End date: March 31, 2022
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Leonardo José Amaral de Siqueira
• Grantee: Leonardo José Amaral de Siqueira
• Host Institution: Instituto de Ciências Ambientais, Químicas e Farmacêuticas (ICAQF). Universidade Federal de São Paulo (UNIFESP). Campus Diadema. Diadema , SP, Brazil
• Associated 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)

Scientific publications

(11)

(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)

SAMPAIO, ABNER M.; SILVEIRA, JULIAN F. R. V.; DIAS, LUIS G.; DA SILVA, JUAREZ L. F.; SIQUEIRA, LEONARDO J. A.. Adsorption of ionic liquids forming species on Ti(3)C(2)T(x )MXenes surfaces by first-principle calculations. FLATCHEM, v. 35, p. 14-pg., 2022-08-10. (19/18125-0, 17/11631-2, 18/21401-7)

MENDES, RODRIGO A.; DIAS, LUIS G.; SILVA, JUAREZ L. F. DA; SIQUEIRA, LEONARDO J. A.. Unveiling the mutual ion-storage mechanism of dual-carbon NaTFSI-WiSE Cells: A molecular dynamics study. Carbon, v. 205, p. 11-pg., 2023-01-31. (19/18125-0, 17/11631-2, 18/21401-7)

PIRES, GUILHERME HENRIQUE DA CRUZ RAMOS; BARBOSA, HENRIQUE; ALMEIDA, ROBERTO BAPTISTA PEREIRA; LAGO, JOAO HENRIQUE GHILARDI; CASELI, LUCIANO. Ethanolamine phospholipids at the air-water interface as cell membranes models of microorganisms to study the nanotoxicology of sakuranetin. Thin Solid Films, v. 770, p. 8-pg., 2023-03-01. (19/03239-0, 19/18125-0, 18/22214-6, 21/02789-7, 22/03736-7)

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. (19/18125-0, 17/11631-2)

PEREIRA, RAFAEL GUIMARAES; VALENTE, VICTOR OLIVEIRA; DE SOUZA, RAFAEL MAGLIA; SIQUEIRA, LEONARDO JOSE AMARAL. Understanding CO2 absorption by an ammonium-based ionic liquid confined in porous carbon material under applied voltage. JOURNAL OF MOLECULAR LIQUIDS, v. 366, p. 9-pg., 2022-09-05. (19/18125-0, 20/07715-9, 17/11631-2)

VENANCIO, RAISSA; VICENTINI, RAFAEL; PINZON, C. MANUEL J.; CORREA, DEBORA A.; MIRANDA, ANDRE N.; QUEIROZ, ADRIANA C.; DEGASPERI, FRANCISCO TADEU; SIQUEIRA, LEONARDO J. A.; DA SILVA, LEONARDO M.; ZANIN, HUDSON. Combining electrochemical, molecular simulation and operando techniques to investigate the stability of electrodes and organic electrolytes used in EDLCs. ENERGY STORAGE MATERIALS, v. 62, p. 15-pg., 2023-09-05. (19/18125-0, 17/11958-1, 18/20756-6)

PEREIRA, GUILHERME FERREIRA LEMOS; FILETI, EUDES ETERNO; SIQUEIRA, LEONARDO JOSE AMARAL. Performance of supercapacitors containing graphene oxide and ionic liquids by molecular dynamics simulations. Carbon, v. 208, p. 9-pg., 2023-03-27. (19/18125-0, 17/11631-2)

PIRES, GUILHERME HENRIQUE DA CRUZ RAMOS; FREIRE, VITOR TORRES; PEREIRA, RAFAEL GUIMARAES; DE SIQUEIRA, LEONARDO JOSE AMARAL; UMEHARA, ERIC; LAGO, JOAO HENRIQUE CHILARDI; CASELI, LUCIANO. Sakuranetin interacting with cell membranes models: Surface chemistry combined with molecular simulation. COLLOIDS AND SURFACES B-BIOINTERFACES, v. 216, p. 8-pg., 2022-08-01. (18/22214-6, 19/03239-0, 19/18125-0)

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. (17/11631-2, 19/18125-0)

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. (18/21401-7, 17/26102-5, 17/11631-2, 19/23681-0, 18/13867-6, 19/18125-0)

FERREIRA, PEDRO H. L.; SAMPAIO, ABNER M.; SIQUEIRA, LEONARDO J. A.. Energy and power performances of binary mixtures of ionic liquids in planar and porous electrodes by molecular dynamics simulations. Electrochimica Acta, v. 410, p. 11-pg., 2022-04-01. (19/18125-0, 17/11631-2, 18/21401-7)