Version 1
: Received: 25 April 2023 / Approved: 26 April 2023 / Online: 26 April 2023 (03:46:16 CEST)
How to cite:
Zhou, Y.; Zhang, Z.; Zeng, J.; He, H. Molecular Dynamics Simulation of the Effect of Zr, B, C, W, Ti, Hf, Nb, and Ta Elements on the K3AlF6-Na3AlF6-AlF3 Molten Salt System. Preprints2023, 2023040948. https://doi.org/10.20944/preprints202304.0948.v1
Zhou, Y.; Zhang, Z.; Zeng, J.; He, H. Molecular Dynamics Simulation of the Effect of Zr, B, C, W, Ti, Hf, Nb, and Ta Elements on the K3AlF6-Na3AlF6-AlF3 Molten Salt System. Preprints 2023, 2023040948. https://doi.org/10.20944/preprints202304.0948.v1
Zhou, Y.; Zhang, Z.; Zeng, J.; He, H. Molecular Dynamics Simulation of the Effect of Zr, B, C, W, Ti, Hf, Nb, and Ta Elements on the K3AlF6-Na3AlF6-AlF3 Molten Salt System. Preprints2023, 2023040948. https://doi.org/10.20944/preprints202304.0948.v1
APA Style
Zhou, Y., Zhang, Z., Zeng, J., & He, H. (2023). Molecular Dynamics Simulation of the Effect of Zr, B, C, W, Ti, Hf, Nb, and Ta Elements on the K<sub>3</sub>AlF<sub>6</sub>-Na<sub>3</sub>AlF<sub>6</sub>-AlF<sub>3</sub> Molten Salt System. Preprints. https://doi.org/10.20944/preprints202304.0948.v1
Chicago/Turabian Style
Zhou, Y., Jing Zeng and Hanbing He. 2023 "Molecular Dynamics Simulation of the Effect of Zr, B, C, W, Ti, Hf, Nb, and Ta Elements on the K<sub>3</sub>AlF<sub>6</sub>-Na<sub>3</sub>AlF<sub>6</sub>-AlF<sub>3</sub> Molten Salt System" Preprints. https://doi.org/10.20944/preprints202304.0948.v1
Abstract
The analysis of high-temperature physicochemical properties of theK3AlF6-Na3AlF6-AlF3 molten salt system is crucial for practical production of electrolytic aluminum. In this paper, the physicochemical properties of the K3AlF6-Na3AlF6-AlF3 molten salt electrolyte system at 1173 K and standard atmospheric pressure were simulated using molecular dynamics calculations. The effects of Zr、B、C、W、Ti、Hf、Nb、and Ta on the radial distribution function, coordination number, viscosity and conductivity of the electrolyte system are discussed in detail. The simulation results show that the coordination number between Al-F and the conductivity is decreasing as the content of B2- increases. And the coordination number between Al-F and the viscosity is decreasing as the content of Zr4+ increases. With the addition of impurity elements such as C, W, Ti, Hf, Nb, and Ta, the data show that C has no significant effect on this electrolyte system, while the presence of W will decrease the coordination number between Al-F in the system. The presence of Ti, Hf, Nb, and Ta may intensify the decomposition reaction between one of the Al-F ligands, which increases the coordination number between Al-F and the number of ions in the electrolyte. This work provides theoretical support for the subsequent study of inert anodes containing Zr, B, Ti, Hf, Nb, and Ta.
Chemistry and Materials Science, Metals, Alloys and Metallurgy
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
