Computational simulation of the electrolytic medium of secondary alkaline and/or alkaline earth metal ion batteries

• Grant number: 18/13867-6
• Support Opportunities: Scholarships abroad - Research Internship - Doctorate
• Start date: November 10, 2018
• End date: November 09, 2019
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Luis Gustavo Dias
• Grantee: Rafael Maglia de Souza
• Supervisor: Mikko Karttunen
• Host Institution: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto (FFCLRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil
• Institution abroad: Western University , Canada
• Associated to the scholarship: 17/26102-5 - Computational simulation of the electrolytic medium of secondary alkali and/or alkaline earth metal ion batteries, BP.DR

Abstract

Ionic liquids are salts that are melted at room temperature. Different physicochemical properties can be obtained due to the immense amount of cations (organic) and anions that can be combined. There is great interest in applying this classof solvents as battery electrolytes due to their electrochemical and thermal stabilityand the ability to dissolve and conduct ions typically used in secondary batteries(alkaline earth or alkaline earth ions), as well as overcome problems encountered intraditional lithium-ion battery electrolytes.The ionic liquid based on the [B(CN)4]- anion is highlighted due to its appreciablylow viscosity, an extremely desirable property to act as an electrolytic medium forbatteries. In addition, electrolytic media containing polyethyleneglycol (glime)oligomers favor a drop in viscosity and decrease the formation of ionic pairs. Thus,ionic liquids containing anion [B(CN)4]- plus glyme additives in the presence of Na+and/or K+ and/or Mg2+ cations will be studied by molecular dynamics. The aim of thisstudy is to understand how each component affects the structural, dynamic and transport properties. The study is a first step towards a later in silico design of new electrolytic media targeting more efficient secondary batteries.The simulation will be done with an all-atom force field resolution, to maintain an adequate balance between a good description of intermolecular interactions and an accessible computational cost. After that, a coarse-graining force field (ELBA) will be calibrated to probe longer temporal and spatial scale processes in the IL.

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

DE SOUZA, RAFAEL MAGLIA; AMARAL DE SIQUEIRA, LEONARDO JOSE; KARTTUNEN, MIKKO; DIAS, LUIS GUSTAVO. Molecular Dynamics Simulations of Polymer-Ionic Liquid (1-Ethyl-3-methylimidazolium Tetracyanoborate) Ternary Electrolyte for Sodium and Potassium Ion Batteries. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 60, n. 2, p. 485-499, FEB 2020. (17/26102-5, 17/11631-2, 13/08166-5, 18/13867-6)

DE SOUZA, R. M.; RATOCHINSKI, R. H.; KARTTUNEN, MIKKO; DIAS, L. G.. Self-Assembly of Phosphocholine Derivatives Using the ELBA Coarse-Grained Model: Micelles, Bicelles, and Reverse Micelles. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 60, n. 2, p. 522-536, FEB 2020. (17/03204-7, 13/08166-5, 18/13867-6)