First-principles molecular dynamics investigation on KF-NaF-AlF3 molten salt system

2019 ◽  
Vol 730 ◽  
pp. 587-593 ◽  
Author(s):  
Hui Guo ◽  
Jie Li ◽  
Hongliang Zhang ◽  
Tianshuang Li ◽  
Jiawei Luo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molten Salt ◽  
First Principles ◽  
Salt System ◽  
Molten Salt System ◽  
First Principles Molecular Dynamics

Molecular Dynamics Simulation Study of the Effect of Ni, Fe, Cu on Cryolite Molten Salt System 78% Na3AlF6-9.5%AlF3-5.0%CaF2-7.5%-Al2O3

2021 ◽  
Vol 1026 ◽  
pp. 39-48
Author(s):  
Han Bing He ◽  
Yu Si Wang ◽  
Ze Xiang Luo ◽  
Jing Zeng
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Molten Salt ◽  
Diffusion Mechanism ◽  
Research Work ◽  
Dynamics Simulation ◽  
Salt System ◽  
Electrolyte System ◽  
Aluminum Composite ◽  
Molten Salt System

The effect of different additives Ni, Fe, Cu on the structure and properties of electrolyte system 78% Na3AlF6- -9.5%AlF3-5.0%CaF2-7.5%Al2O3 at 1200K and 1.01Mpa was studied by molecular dynamics method. The radial distribution function, coordination number, diffusion coefficient, conductivity, and viscosity of the system were discussed in detail. The results demonstrated that the order of the self-diffusion coefficient of ions in the electrolyte system is: Na+ > F- > O2- > Ca2+ >Al3+. The addition of Ni and Fe connected the free aluminum composite ion groups in the system through fluorine bridges, which enhanced the interaction between Al3+ and Al3+. The addition of Cu weakened the interaction between Al3 + and Al3+ and the F-. The interaction between Al3+ and Na+, [AlF7]4- ionic groups might appeared in the melt system. After adding NiO, Fe2O3, and Cu, the electrical conductivity of the system increased, and the viscosity decreased. The research work revealed the influence of Ni, Fe, Cu on the ion existence form, mobility, inter-ion interaction and diffusion mechanism of cryolite molten salt system, which has important guiding significance for aluminum electrolysis production.

First-principles molecular dynamics investigation on Na3AlF6 molten salt

2016 ◽  
Vol 185 ◽  
pp. 42-47 ◽  
Author(s):  
Xiaojun Lv ◽  
Zhenming Xu ◽  
Jie Li ◽  
Jiangan Chen ◽  
Qingsheng Liu
Keyword(s):  
Molecular Dynamics ◽  
Molten Salt ◽  
First Principles ◽  
First Principles Molecular Dynamics

First-principles molecular dynamics study of ionic structure and transport properties of LiF-NaF-AlF3 molten salt

2018 ◽  
Vol 706 ◽  
pp. 237-242 ◽  
Author(s):  
Xiaojun Lv ◽  
Zexun Han ◽  
Jiangan Chen ◽  
Liangxing Jiang ◽  
Zhenming Xu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molten Salt ◽  
Transport Properties ◽  
First Principles ◽  
Ionic Structure ◽  
First Principles Molecular Dynamics
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