Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid

Autor(es)

de Souza, Rafael Maglia ^[1] ; Lourenco, Tuanan C. ^[2] ; Amaral de Siqueira, Leonardo Jose ^[3] ; Karttunen, Mikko ^{[4, 5, 6]} ; Da Silva, Juarez L. F. ^[2] ; Dias, Luis Gustavo ^[1]

Afiliação do(s) autor(es)

^[1] Univ Sao Paulo, Dept Quim, FFCLRP, Ave Bandeirantes 3900, BR-14040901 Ribeirao Preto, SP - Brazil

^[2] Univ Sao Paulo, Sao Carlos Inst Chem, POB 780, BR-13560970 Sao Carlos, SP - Brazil

^[3] Univ Fed Sao Paulo, Inst Ciencias Ambientais Quim & Farmaceut, Dept Quim, Rua Sao Nicolau 210, BR-09913030 Diadema, SP - Brazil

^[4] Univ Western Ontario, Dept Chem, London, ON N6A 3K7 - Canada

^[5] Univ Western Ontario, Dept Appl Math, London, ON N6A 3K7 - Canada

^[6] Univ Western Ontario, Ctr Adv Mat & Biomat Res, 1151 Richmond St, Richmond, ON N6A 5B7 - Canada

• Tipo de documento: Artigo Científico
• Fonte: JOURNAL OF MOLECULAR LIQUIDS; v. 338, SEP 15 2021.
• Citações Web of Science: 0

Resumo

Sodium-ion batteries have a great potential for energy storage applications, however, its realization depends strongly on a deep atomistic understanding of the sodium-ion transport mechanisms, which is a key step to optimize its performance. A complete characterization of sodium-ion transport mechanism requires large time-scale calculations, which is a challenge even for classical atomistic force-field molecular dynamics simulations. Thus, in this work, we performed a calibration of a coarse-grained force-field to describe the thermodynamic and transport properties of sodium-ion for the particular case of cyanoborate-based ionic liquid using different molar fractions of sodium tetracyanoborate salt dissolved in 1-ethyl-3-methyl-imidazolium tetracyanoborate. The results from coarse-grained modeling were found to be in fair agreement with atomistic simulations and experimental data, and they captured concentration dependence of {[}Na-x{[}Anion](y)](x-y) aggregate sizes. In particular, two distinct populations of sodium-ions were identified inside the {[}Na-x{[}Anion](y)](x-y) aggregates: 1) a slow one in vehicular diffusion and 2) a fast one in hoping diffusion. Both of them contribute to sodium ion transport and occur preferentially at different sodium-ion concentrations. The present findings were obtained for a cyanoborate-based ionic liquid, however, we expect that our insights can be used to understand similar ionic liquids. (C) 2021 Elsevier B.V. All rights reserved. (AU)

• Processo FAPESP: 18/21401-7 - EMU concedido no processo 2017/11631-2: cluster computacional de alto desempenho - ENIAC
• Beneficiário: Juarez Lopes Ferreira da Silva
• Modalidade de apoio: Auxílio à Pesquisa - Programa Equipamentos Multiusuários
• Processo FAPESP: 17/26102-5 - Simulação computacional do meio eletrolítico de baterias secundárias de íons metálicos alcalinos e/ou alcalinos terrosos
• Beneficiário: Rafael Maglia de Souza
• Modalidade de apoio: Bolsas no Brasil - Doutorado
• 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
• Processo FAPESP: 19/23681-0 - De métodos ab initio até o contínuo para a busca de materiais para baterias de sódio-íon
• Beneficiário: Tuanan da Costa Lourenço
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 18/13867-6 - Simulação computacional do meio eletrolítico de baterias secundárias de íons metálicos alcalinos e/ou alcalinos terrosos
• Beneficiário: Rafael Maglia de Souza
• Modalidade de apoio: Bolsas no Exterior - Estágio de Pesquisa - Doutorado
• Processo FAPESP: 19/18125-0 - Estudo computacional de materiais com aplicação em armazenamento de energia
• Beneficiário: Leonardo José Amaral de Siqueira
• Modalidade de apoio: Auxílio à Pesquisa - Regular