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

Grant number: 17/26102-5
Support Opportunities:Scholarships in Brazil - Doctorate
Effective date (Start): April 01, 2018
Effective date (End): May 01, 2020
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Luis Gustavo Dias
Grantee:Rafael Maglia de Souza
Host Institution: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto (FFCLRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil
Associated scholarship(s):18/13867-6 - Computational simulation of the electrolytic medium of secondary alkaline and/or alkaline earth metal ion batteries, BE.EP.DR


Computational simulation is an indispensable tool to investigate dynamic processes and interactions mechanisms at the molecular level. The usefulness and importance of molecular simulations were recognized in the 2013 Nobel Prize in Chemistry for M. Karplus, A. Warshel and M. Levitt for "the development of multiscale models for complex chemical systems."In this project, models will be developed to be applied in the prediction of structural and dynamic properties (transport properties) of ionic liquids, mainly as regards their application as an electrolytic medium for sodium and/or magnesium and/or potassium batteries, which are new classes of batteries with potential advantages over lithium batteries.The atomistic force field for ionic liquid and alkali or alkaline earth metal ion may be an adaptation of commonly used force fields or will suffer an improvement to be able to detail short-range electrostatic interactions. Subsequently, the model will be extended to a coarse-grained resolution, via top-down approach.Ionic liquids are salts that are molten (i.e., liquid state) 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 class of solvents as battery electrolytes due to their electrochemical stability and the ability to dissolve and conduct ions typically used in secondary batteries (alkaline or alkaline earth ions), in addition to overcoming the problems of carbonate-based electrolytes from traditional lithium batteries.

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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; 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, . (17/26102-5, 17/11631-2, 13/08166-5, 18/13867-6)
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, . (18/21401-7, 17/26102-5, 17/11631-2, 19/23681-0, 18/13867-6, 19/18125-0)
Academic Publications
(References retrieved automatically from State of São Paulo Research Institutions)
SOUZA, Rafael Maglia de. Fine-grained and coarse-grained molecular dynamics simulations of ionic liquids and soft matter systems. 2020. Doctoral Thesis - Universidade de São Paulo (USP). Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto (PCARP/BC) Ribeirão Preto.

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