Temperature and composition dependences of shear viscosities for molten alkali metal chloride binary systems by molecular dynamics simulation

2019 ◽  
Vol 273 ◽  
pp. 447-454 ◽  
Author(s):  
Jia Wang ◽  
Cheng-Lin Liu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Alkali Metal ◽  
Binary Systems ◽  
Metal Chloride ◽  
Dynamics Simulation ◽  
Alkali Metal Chloride

scholarly journals Ionic Conductivities of Molten Alkali Metal Chloride Binary Systems by Equilibrium Molecular Dynamics Simulation: Composition and Temperature Dependence

2021 ◽  
pp. X
Author(s):  
Jia WANG ◽  
Cheng-Lin LIU
Keyword(s):  
Molecular Dynamics ◽  
Alkali Metal ◽  
Binary Systems ◽  
Alkali Metal Cation ◽  
Calculated Data ◽  
Ionic Conductivities ◽  
Metal Chloride ◽  
Dynamics Simulation ◽  
Alkali Metal Chloride ◽  
Molten Salt Electrolysis

Conductivity of molten alkali metal chlorides is the foundation of molten-salt electrolysis process. In the study, equilibrium molecular dynamics was performed to investigate the ionic conductivities of the molten alkali metal chloride binary systems. The calculated values were in good agreement with the experimental results. Simple databases for conductivity have been built based on the verified algorithm. Mathematic expressions of conductivity vs. temperature & composition have also been obtained according to calculated data. Ionic conductivities of these melts exhibited positive dependences on temperature. Adding a smaller alkali metal cation into molten alkali chlorides could improve the conductive performance. With the gradual addition of LiCl, ionic conductivities of molten LiCl-NaCl, LiCl-KCl, LiCl-RbCl, and LiCl-CsCl all increased monotonously. The conductivities of molten NaCl-KCl, NaCl-RbCl, and NaCl-CsCl also increased with the continuous addition of NaCl. The improvement effects of LiCl on ionic conductivities of molten KCl, RbCl, and CsCl are more significant than those of NaCl.

Molecular dynamics simulation of alkali-metal diffusion in alkali-metal disilicate glasses

1997 ◽  
Vol 7 (2) ◽  
pp. 331-336 ◽  
Author(s):  
William Smith ◽  
Timothy R. Forester ◽  
G. Neville Greaves ◽  
Stephen Hayter ◽  
Mike J. Gillan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Alkali Metal ◽  
Dynamics Simulation ◽  
Metal Diffusion
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