| Full text | |
| Author(s): |
Total Authors: 2
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| Affiliation: | [1] Univ Fed Sao Paulo, Inst Ciencia & Tecnol, BR-12247014 Sao Jose Dos Campos, SP - Brazil
Total Affiliations: 1
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| Document type: | Journal article |
| Source: | JOURNAL OF MOLECULAR LIQUIDS; v. 292, OCT 15 2019. |
| Web of Science Citations: | 0 |
| Abstract | |
The development of high-performance electrolytes is of paramount importance to the energy storage area. In recent years, experimental and computational works on the 1-butyl-3-methylimidazolium tricyanomethanide, {[}EMIM]{[}C(CN)(3)], have been shown that this ionic liquid and its organic liquids solutions may be suitable for use as electrolytes in supercapacitors. In this work, atomistic molecular dynamics simulations are used to obtain a detailed description of structural, dynamic, thermodynamic and electrostatic properties of {[}EMIM]{[}C(CN)(3)]/acetonitrile mixtures. Our simulated results for cohesive energy and diffusion coefficient corroborate the higher ionic mobility which is associated with the low viscosity of this electrolyte. All simulations performed here indicate that both liquids are mutually miscible, with no evidence of aggregate formation, which could affect their conductive properties. Finally, calculations of capacitive electrostatic properties on a graphene electrolytic cell indicate that the liquid has relatively high electrode capacitance with high asymmetry. (C) 2019 Elsevier B.V. All rights reserved. (AU) | |
| 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 - Research Centers in Engineering Program |