scholarly journals Variation of diffusivity with the cation radii in molten salts of superionic conductors containing iodine anion: A molecular dynamics study

2012 ◽  
Vol 124 (1) ◽  
pp. 159-166 ◽  
Author(s):  
SRINIVASA R VARANASI ◽  
S YASHONATH
Keyword(s):  
Molecular Dynamics ◽  
Molten Salts ◽  
Superionic Conductors ◽  
Iodine Anion

Density-functional-based molecular-dynamics simulations of molten salts

2005 ◽  
Vol 123 (13) ◽  
pp. 134510 ◽  
Author(s):  
Sandrine Hazebroucq ◽  
Gérard S. Picard ◽  
Carlo Adamo ◽  
Thomas Heine ◽  
Sibylle Gemming ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molten Salts ◽  
Density Functional ◽  
Dynamics Simulations

Defect chemistry and lithium transport in Li3OCl anti-perovskite superionic conductors

2015 ◽  
Vol 17 (48) ◽  
pp. 32547-32555 ◽  
Author(s):  
Ziheng Lu ◽  
Chi Chen ◽  
Zarah Medina Baiyee ◽  
Xin Chen ◽  
Chunming Niu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Defect Chemistry ◽  
Superionic Conductors ◽  
Functional Theory ◽  
Lithium Transport

The defect chemistry and the associated lithium transport in Li3OCl anti-perovskite superionic conductors are studied using molecular dynamics and density functional theory.

Structural and Dynamic Approaches of Molten Salts by High Temperature Spectroscopies

1999 ◽  
Vol 54 (2) ◽  
pp. 162-166 ◽  
Author(s):  
C. Bessada ◽  
V. Lacassagne ◽  
D. Massiot ◽  
P. Florian ◽  
J.-P. Coutures ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molten Salts ◽  
Dynamics Simulation ◽  
Structural Description ◽  
Molten Aluminium

Abstract The combination of 27AI NMR expriments and Molecular Dynamics simulation confirms the exis-tence of penta-coordinated Aluminium in several molten aluminium oxides. In the case of fluoroalumi-nate molten salts, NMR and Raman spectroscopies provide complementary approaches leading to a structural description in term of AIF−4, AlF52-and AlF63−species.

Sign in / Sign up

Export Citation Format

Share Document