| Full text | |
| Author(s): |
Total Authors: 3
|
| Affiliation: | [1] Univ Fed Sao Paulo, Inst Ciencias Ambientais Quim & Farmaceut, Dept Ciencias Exatas & Terra, Lab Mat Hibridos, BR-09913030 Diadema - Brazil
[2] Univ Fed Sao Paulo, Inst Ciencia & Tecnol, BR-12247014 Sao Jose Dos Campos, SP - Brazil
Total Affiliations: 2
|
| Document type: | Journal article |
| Source: | JOURNAL OF MOLECULAR LIQUIDS; v. 296, DEC 15 2019. |
| Web of Science Citations: | 1 |
| Abstract | |
Sulfonium-based ionic liquids have attracted attention because of their properties as relatively low viscosities, high conductivities and wide electrochemical window. These properties make them attractive for electrochemical applications. As far as we know, there are no studies of molecular dynamics for this class of ionic liquids nor for their use as electrolytes in supercapacitors. Here we used molecular dynamics simulations to describe at atomic level de structural, dynamical and electrical properties of three sulfonium cations ({[}S-221], {[}S-222] and {[}S-223]). combined the anion {[}NTf2]. Viscosities and ionic conductive were found in excellent agreement with experimental results. Graphene-based supercapacitor was modeled to evaluated how the composition of electrolytes affects the performance of an electrochemical device. Overall, our simulations reveal that the electrical properties of the evaluated electrolytes are very similar and that, although the liquids have different viscosities and ionic conductivities, such differences are not sensitive when examining the relative performance of the supercapacitors. (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 |