| Full text | |
| Author(s): |
Salanne, Mathieu
[1]
;
Siqueira, Leonardo J. A.
[2]
;
Seitsonen, Ari P.
[3]
;
Madden, Paul A.
[4]
;
Kirchner, Barbara
[5]
Total Authors: 5
|
| Affiliation: | [1] UPMC Univ Paris 06, CNRS, ESPCI, PECSA, UMR 7195, F-75005 Paris - France
[2] Univ Fed Sao Paulo, Lab Mat Hibridos, BR-04024002 Sao Paulo - Brazil
[3] Univ Zurich, Inst Phys Chem, CH-8057 Zurich - Switzerland
[4] Univ Oxford, Dept Mat, Oxford OX1 3PH - England
[5] Univ Leipzig, Wilhelm Ostwald Inst Phys & Theoret Chem, D-04103 Leipzig - Germany
Total Affiliations: 5
|
| Document type: | Journal article |
| Source: | FARADAY DISCUSSIONS; v. 154, p. 171-188, 2012. |
| Web of Science Citations: | 34 |
| Abstract | |
An interaction potential including chloride anion polarization effects, constructed from first-principles calculations, is used to examine the structure and transport properties of a series of chloroaluminate melts. A particular emphasis was given to the study of the equimolar mixture of aluminium chloride with 1-ethyl-3-methylimidazolium chloride, which forms a room temperature ionic liquid EMI+-AlCl4-. The structure yielded by the classical simulations performed within the framework of the polarizable ion model is compared to the results obtained from entirely electronic structure-based simulations: An excellent agreement between the two flavors of molecular dynamics is observed. When changing the organic cation EMI+ by an inorganic cation with a smaller ionic radius (Li+, Na+, K+), the chloroaluminate speciation becomes more complex, with the formation of Al2Cl7- in small amounts. The calculated transport properties (diffusion coefficients, electrical conductivity and viscosity) of EMI+-AlCl4- are in good agreement with experimental data. (AU) | |
| FAPESP's process: | 08/08670-7 - Molecular dynamics of hybrid ionic materials for lithium battery |
| Grantee: | Leonardo José Amaral de Siqueira |
| Support Opportunities: | Research Grants - Young Investigators Grants |