Computational simulation of the electrolytic medium of secondary alkali and/or alk...
| Grant number: | 18/13867-6 |
| Support type: | Scholarships abroad - Research Internship - Doctorate |
| Effective date (Start): | November 10, 2018 |
| Effective date (End): | November 09, 2019 |
| Field of knowledge: | Physical Sciences and Mathematics - Chemistry - Physical-Chemistry |
| Principal Investigator: | Luis Gustavo Dias |
| Grantee: | Rafael Maglia de Souza |
| Supervisor abroad: | Mikko Karttunen |
| Home Institution: | Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto (FFCLRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil |
| Local de pesquisa : | 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. | |