| Full text | |
| Author(s): |
Total Authors: 3
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| Affiliation: | [1] Univ Fed Sao Paulo, Inst Ciencia & Tecnol, BR-12247014 Sao Paulo - Brazil
Total Affiliations: 1
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| Document type: | Journal article |
| Source: | Journal of Physical Chemistry B; v. 124, n. 27, p. 5685-5695, JUL 9 2020. |
| Web of Science Citations: | 0 |
| Abstract | |
Normal and water-in-salt Li-bis(trifluoromethane) sulfonimide anion-based electrolytes were modeled using atomistic molecular dynamics simulations. Their acetonitrile (ACN) mixtures, in various concentrations, were also studied to evaluate the impact of a cosolvent on the structural, dynamical, and electrical properties of the electrolytes using liquid electrolyte and supercapacitor models. Our simulations for pure and ACN-based electrolytes revealed a drastic difference that exists between normal electrolytes and water-in-salt electrolytes and a systematic reduction of the diffusion of species by approximately a factor of 2 because of the ACN impact. Electrolytic cells for each electrolyte were built with graphene as the electrode. Our results for capacitance reveal an asymmetry between the electrode capacitances, with negative electrode capacitance systematically higher than those of the positive electrode. The total capacitance of the electrode exhibited negligible variations regardless of the concentration and composition of the electrolyte. (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 |