| Full text | |
| Author(s): |
Monteiro, Marcelo J.
[1]
;
Ando, Romulo A.
[1]
;
Siqueira, Leonardo J. A.
[2]
;
Camilo, Fernanda F.
[2]
;
Santos, Paulo S.
[1]
;
Ribeiro, Mauro C. C.
[1]
;
Torresi, Roberto M.
[1]
Total Authors: 7
|
| Affiliation: | [1] Univ Sao Paulo, Dept Quim Fundamental, Inst Quim, BR-05513970 Sao Paulo - Brazil
[2] Univ Fed Sao Paulo, Lab Mat Hibridos, Dept Ciencias Exatas & Terra, Inst Ciencias Ambientais Quim & Farmaceut, BR-04024002 Sao Paulo - Brazil
Total Affiliations: 2
|
| Document type: | Journal article |
| Source: | Journal of Physical Chemistry B; v. 115, n. 31, p. 9662-9670, AUG 11 2011. |
| Web of Science Citations: | 12 |
| Abstract | |
Transport coefficients have been measured as a function of the concentration of sulfur dioxide, SO(2), dissolved in 1-butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)-imide, {[}BMMI]{[}Tf(2)N], as well as in its lithium salt solution, Li{[}Tf(2)N]. The SO(2) reduces viscosity and density and increases conductivity and diffusion coefficients in both the neat {[}BMMI] {[}Tf(2)N] and the {[}BMMI]{[}Tf(2)N]-Li{[}Tf(2)N] solution. The conductivity enhancement is not assigned to a simple viscosity effect; the weakening of ionic interactions upon SO(2) addition also plays a role. Microscopic details of the SO(2) effect were unraveled using Raman spectroscopy and molecular dynamics (MD) simulations. The Raman spectra suggest that the Li(+)-{[}Tf(2)N] interaction is barely affected by SO(2), and the SO(2)-{[}Tf(2)N] interaction is weaker than previously observed in an investigation of an ionic liquid containing the bromide anion. Transport coefficients calculated by MD simulations show the same trend as the experimental data with respect to SO(2) content. The MD simulations provide structural information on SO(2) molecules around {[}Tf(2)N], in particular the interaction of the sulfur atom of SO(2) with oxygen and fluorine atoms of the anion. The SO(2)-{[}BMMI] interaction is also important because the {[}BMMI] cations with above-average mobility have a larger number of nearest-neighbor SO(2) molecules. (AU) | |
| FAPESP's process: | 08/08670-7 - Molecular dynamics of hybrid ionic materials for lithium battery |
| Grantee: | Leonardo José Amaral de Siqueira |
| Support type: | Research Grants - Young Investigators Grants |