INFLUENCE OF WEAKLY COORDINATING SOLVENTS ON ELECTROLYTE PROPERTIES AND SUPERCAPACITOR PERFORMANCE BY MD SIMULATIONS

Fernando Vaccarelli Rodrigues; Antonio Henrique Carneiro Lopes; Isabel Amaral da Silva; Leonardo Siqueira

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Trabalho

Título do Trabalho

INFLUENCE OF WEAKLY COORDINATING SOLVENTS ON ELECTROLYTE PROPERTIES AND SUPERCAPACITOR PERFORMANCE BY MD SIMULATIONS

Autores

Fernando Vaccarelli Rodrigues
Antonio Henrique Carneiro Lopes
Isabel Amaral da Silva
Leonardo Siqueira

Modalidade

Pôster - resumo

Área temática

Dispositivos eletrônicos, eletroquímicos, supercapacitores e baterias

Data de Publicação

27/05/2026

País da Publicação

Brasil

Idioma da Publicação

pt-BR

Página do Trabalho

https://www.even3.com.br/anais/workshop-do-ineo-2026/1455244-influence-of-weakly-coordinating-solvents-on-electrolyte-properties-and-supercapacitor-performance-by-md-simulat

ISBN

978-65-272-2467-9

Palavras-Chave

Molecular dynamics, supercapacitor, sodium ion, weakly coordinating solvents

Resumo

Currently, the demand for energy is increasing and is highly relevant to human development. Renewable energy sources, such as wind and solar photovoltaics, are rapidly expanding; however, they exhibit intermittent production. Therefore, it is necessary to couple these sources with energy storage systems to meet demand during nighttime periods and when wind is scarce. [1] Lithium-ion batteries are already well developed, but the natural abundance of lithium is lower compared to sodium, which is more abundant in the Earth’s crust. Many efforts have been made to develop efficient and cheaper sodium-ion batteries. [2,3] In this work, we performed molecular dynamics simulations using the LAMMPS program on electrolytes composed of sodium salts in mixtures of propylene carbonate (PC) and cyclopentyl methyl ether (CPME) to investigate transport properties and the characterization of the local structure of bulk electrolytes. In addition, molecular simulations of electrolytes confined in porous carbon electrodes were also carried out to investigate the electrical properties of electrochemical cells and the structuring of ions within the nanopores of the electrodes under applied voltage. The OPLS force field was used in all simulations. [4] The addition of CPME decreases the viscosity of the electrolytes without increasing conductivity due to the greater formation of ion pairs. Strong Na–carbonate interactions cause solvent molecules to be dragged into the electrode when the negative electrode is filled with Na-cations. In the presence of electrodes and without applied voltage, CPME-rich domains form near the electrode, leading to the formation of NaPF6 and PC-rich domains due to the strong interaction of the salt with PC. Despite this, the charge accumulated in supercapacitors with both salts is similar and agrees with electrochemical experimental data obtained by collaborators from our group. Acknowledgments: INEO, FAPESP – 2025/27044-5, 2024/03875-2, 2019/18125-0, e 2022/11983 – 4, CNPq (305756/2023-0, 408449/2024-1), CENAPAD-SP, SANTOSDUMONT. 1. POTOCNIK Potocnik, Janez. Renewable energy sources and the realities of setting an energy agenda. Science, Washington, v. 315, n. 5813, p. 810–811, 2007. 2. TEBYETEKERWA, Mark; DUIGNAN, Timothy T.; XU, Z.; ZHAO, X. Song. Rechargeable dual-carbon batteries: a sustainable battery technology. Advanced Energy Materials, v. 12, 2022. 3. SLATER, Michael D.; KIM, Donghan; LEE, Eungje; JOHNSON, Christopher S. Sodium-ion batteries. Advanced Functional Materials, v. 23, p. 947–958, 2013. 4. JORGENSEN, William L.; MAXWELL, David S.; TIRADO-RIVES, Julián. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids. Journal of the American Chemical Society, v. 118, p. 11225–11236, 1996.

Título do Evento: Workshop do INEO 2026
Cidade do Evento: Nazaré Paulista
Título dos Anais do Evento: Anais do Workshop do INEO 2026
Nome da Editora: Even3
Meio de Divulgação: Meio Digital

Como citar

RODRIGUES, Fernando Vaccarelli et al.. INFLUENCE OF WEAKLY COORDINATING SOLVENTS ON ELECTROLYTE PROPERTIES AND SUPERCAPACITOR PERFORMANCE BY MD SIMULATIONS.. In: Anais do Workshop do INEO 2026. Anais...Nazaré Paulista(SP) Hotel Estância Atibainha, 2026. Disponível em: https//www.even3.com.br/anais/workshop-do-ineo-2026/1455244-INFLUENCE-OF-WEAKLY-COORDINATING-SOLVENTS-ON-ELECTROLYTE-PROPERTIES-AND-SUPERCAPACITOR-PERFORMANCE-BY-MD-SIMULAT. Acesso em: 26/07/2026