Back to Search
Start Over
On the determination of ion transport numbers in molten salts using molecular dynamics
- Source :
- Electrochimica Acta, Electrochimica Acta, Elsevier, 2018, 274, pp.266-273. ⟨10.1016/j.electacta.2018.04.094⟩
- Publication Year :
- 2018
- Publisher :
- HAL CCSD, 2018.
-
Abstract
- Individual transport numbers provide a measure of the charge ratio which is carried by each ionic species of an electrolyte. However, unlike the electrical conductivity or diffusion coefficients, this quantity lacks a clear definition from the statistical mechanics point of view. In practice, it is measured via complex experimental setups, and most of the interpretation of the available data is made by using the Nernst–Einstein approximation. Here we show that this approach is not suitable in molten salts due to the large contributions of the cross-terms due to the ionic interactions in the total ionic conductivity. We propose a partition scheme that allows to attribute these cross-terms to the various ions, allowing for an estimate of the transport numbers in a series of molten salt formed by mixing NaF and AlF3 at various compositions. The results are interpreted using the speciation of the melt, which is characterized by the formation of various AlFx clusters. At large AlF3, the Na+ ions are shown to contribute almost totally to the ionic conductivity.
- Subjects :
- Materials science
General Chemical Engineering
Ionic bonding
02 engineering and technology
Statistical mechanics
Electrolyte
[CHIM.MATE]Chemical Sciences/Material chemistry
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
0104 chemical sciences
Ion
Molecular dynamics
Electrical resistivity and conductivity
Chemical physics
Electrochemistry
Ionic conductivity
Molten salt
0210 nano-technology
ComputingMilieux_MISCELLANEOUS
Subjects
Details
- Language :
- English
- ISSN :
- 00134686
- Database :
- OpenAIRE
- Journal :
- Electrochimica Acta, Electrochimica Acta, Elsevier, 2018, 274, pp.266-273. ⟨10.1016/j.electacta.2018.04.094⟩
- Accession number :
- edsair.doi.dedup.....02b57ef36ba00ce612acde2058acf0cc