Structures of disordered alkali chlorides in normal and compressed states: An isothermal-isobaric molecular-dynamics study

1993 ◽  
Vol 48 (14) ◽  
pp. 10097-10109 ◽  
Author(s):  
Kenichi Kinugawa
Keyword(s):  
Molecular Dynamics ◽  
Alkali Chlorides

Physical properties of high-temperature solid alkali chlorides by molecular dynamics simulation using a recent EIM interatomic potential

2019 ◽  
Vol 33 (10) ◽  
pp. 1950088 ◽  
Author(s):  
Xiandai Cui ◽  
Jiaoqun Zhu ◽  
Hong Xu ◽  
Xiaomin Cheng ◽  
Weibing Zhou
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Specific Heat ◽  
Specific Heat Capacity ◽  
Interatomic Potential ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Experimental Values ◽  
Alkali Chlorides ◽  
Change Material

Thermophysical properties of phase change material NaCl and KCl were calculated using molecular dynamics (MD) simulations and a recent EIM interatomic potential. Density, thermal expansion coefficient, specific heat capacity were computed using equilibrium MD (EMD) simulations. The results are very close to the experimental values. The thermal conductivity was computed using two non-equilibrium MD (NEMD) methods and the results were compared with the experimental data. They appear to be relatively reasonable. Binary NaCl/KCl systems have also been investigated. The specific heat capacity with different compositions are calculated. They are very close with recent experimental results.

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