scholarly journals Carbochlorination mechanism of low-grade titanium slag: Ab initio molecular dynamic simulation

2022 ◽  
Author(s):  
Pan Deng ◽  
Dachun Liu ◽  
Xiumin Chen ◽  
Wenlong Jiang ◽  
Lingxin Kong ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Low Grade ◽  
Titanium Slag

Ab initio molecular dynamic simulation on the elasticity of Mg3Al2Si3O12 pyrope

2011 ◽  
Vol 22 (2) ◽  
pp. 169-175 ◽  
Author(s):  
Li Li ◽  
Donald J. Weidner ◽  
John Brodholt ◽  
Dario Alfè ◽  
G. David Price
Keyword(s):  
Ab Initio ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation

Theoretical investigation of the borazine–melamine polymer as a novel candidate for hydrogen storage applications

2014 ◽  
Vol 16 (22) ◽  
pp. 10519-10530 ◽  
Author(s):  
Hossein A. Dabbagh ◽  
Maryam Shahraki ◽  
Hossein Farrokhpour
Keyword(s):  
Hydrogen Storage ◽  
Ab Initio ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Theoretical Investigation ◽  
Molecular Hydrogen

Molecular dynamic simulation and ab initio calculations were employed to study the interaction of molecular hydrogen with the borazine–melamine polymer (BMP) in order to explore its potential for hydrogen storage applications.

Study on azeotropic point of Pb–Sb alloys by ab-initio molecular dynamic simulation and vacuum distillation

Vacuum ◽  
2016 ◽  
Vol 125 ◽  
pp. 209-214 ◽  
Author(s):  
Bingyi Song ◽  
Na Xu ◽  
Wenlong Jiang ◽  
Bin Yang ◽  
Xiumin Chen ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Vacuum Distillation ◽  
Azeotropic Point
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