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.

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
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