Molecular Dynamics Simulations of Polymer-Ionic Liquid (1-Ethyl-3-methylimidazolium Tetracyanoborate) Ternary Electrolyte for Sodium and Potassium Ion Batteries

Author(s)

de Souza, Rafael Maglia ^{[1, 2, 3]} ; Amaral de Siqueira, Leonardo Jose ^[4] ; Karttunen, Mikko ^{[5, 2, 3]} ; Dias, Luis Gustavo ^[1]

Affiliation

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

^[2] Univ Western Ontario, Dept Chem, London, ON N6A 3K7 - Canada

^[3] Univ Western Ontario, Ctr Adv Mat & Biomat Res, London, ON N6K 3K7 - Canada

^[4] Univ Fed Sac Paulo UNIFESP, Inst Ciencias Ambientais Quim & Farmaceut, Dept Quim, Rua Sao Nicolau 210, BR-210 Diadema, SP - Brazil

^[5] Univ Western Ontario, Dept Appl Math, London, ON N6A 5B7 - Canada

• Document type: Journal article
• Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING; v. 60, n. 2, p. 485-499, FEB 2020.
• Web of Science Citations: 1

Abstract

We have performed molecular dynamics (MD) simulations of 1-ethyl-3-methylimidazolium tetracyanoborate ({[}EMIM](+){[}B(CN)(4)](-)) ionic liquid to investigate the impact of addition of Na+/K+{[}B(CN)(4)](-) salts and poly(ethylene oxide) (PEO6) on transport properties. These ternary mixtures are promising electrolyte materials for Na+-ion and K+-ion batteries as alternatives to the traditional Li+-ion ones. In addition, local structure was assessed through radial distribution functions. Our main findings are the following: (1) when compared to systems with larger amounts of Na+ and K+, it was observed that lower concentrations enhance the overall ionic conductivity and decrease viscosity; (2) Na+ and K+ cations prefer to be coordinated to the polymer chains rather than the {[}B(CN)(4)](-) anions; (3) transport properties are improved when PEO6 oligomers are included in the electrolyte medium but these improvements continue only up to an optimum amount of PEO6. Beyond this amount, further addition of PEO6 did not have any additional impact on transport properties. (AU)

• FAPESP's process: 17/26102-5 - Computational simulation of the electrolytic medium of secondary alkali and/or alkaline earth metal ion batteries
• Grantee: Rafael Maglia de Souza
• Support Opportunities: Scholarships in Brazil - Doctorate
• FAPESP's process: 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications
• Grantee: Juarez Lopes Ferreira da Silva
• Support Opportunities: Research Grants - Applied Research Centers Program
• FAPESP's process: 13/08166-5 - Interfacial chemistry: drugs, peptides and ezymes interactions with membrane models
• Grantee: Iolanda Midea Cuccovia
• Support Opportunities: Research Projects - Thematic Grants
• FAPESP's process: 18/13867-6 - Computational simulation of the electrolytic medium of secondary alkaline and/or alkaline earth metal ion batteries
• Grantee: Rafael Maglia de Souza
• Support Opportunities: Scholarships abroad - Research Internship - Doctorate