Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid
Autor: | Rafael Maglia de Souza, Tuanan C. Lourenço, Luís G. Dias, Juarez L. F. Da Silva, Mikko Karttunen, Leonardo J. A. Siqueira |
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Rok vydání: | 2021 |
Předmět: |
Work (thermodynamics)
Materials science Force field (physics) Diffusion 02 engineering and technology LÍQUIDOS IÔNICOS Sodium ion transport 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences Electronic Optical and Magnetic Materials Characterization (materials science) Ion Molecular dynamics chemistry.chemical_compound chemistry Chemical physics Ionic liquid Materials Chemistry Physical and Theoretical Chemistry 0210 nano-technology Spectroscopy |
Zdroj: | Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual) Universidade de São Paulo (USP) instacron:USP |
Popis: | 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 [Nax[Anion]y]x−y aggregate sizes. In particular, two distinct populations of sodium-ions were identified inside the [Nax[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. |
Databáze: | OpenAIRE |
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