Self-consistent Shaw optimized model potential: Application to the determination of structural and atomic transport properties of liquid alkali metals by molecular dynamics simulations

2010 ◽  
Vol 90 (10) ◽  
pp. 1307-1326 ◽  
Author(s):  
N. Harchaoui ◽  
S. Hellal ◽  
J.G. Gasser ◽  
B. Grosdidier
Keyword(s):  
Molecular Dynamics ◽  
Potential Application ◽  
Alkali Metals ◽  
Model Potential ◽  
Atomic Transport ◽  
Self Consistent ◽  
Optimized Model ◽  
Dynamics Simulations ◽  
Liquid Alkali Metals

Molecular Dynamics Simulations on Hydrogen Adsorption in Li Doped Single Walled Carbon Nanotube

2012 ◽  
Vol 550-553 ◽  
pp. 2712-2718
Author(s):  
Li Li Wang ◽  
Yong Jian Tang ◽  
Chao Yang Wang ◽  
Jian Bo Liu
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Storage ◽  
First Principles ◽  
Alkali Metals ◽  
Hydrogen Adsorption ◽  
Dynamics Simulation ◽  
Single Wall Carbon Nanotubes ◽  
Density Analysis ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

This work presents a first-principles molecular dynamics study of hydrogen storage in Li doped single-wall carbon nanotubes (SWCNTs). The decomposition and adsorption between Li atom and H2 molecular are studied by bonds analysis and energy evolvement of interaction process. The modify effects of Li doped SWCNTs are studied by band structure and of states density analysis, as well as the structure transformation of SWCNTs. The enhanced hydrogen storage in Li doped SWCNTs at room temperature and common pressure is studied by first principles molecular dynamics simulation. The relationship between dope position of Li atoms and hydrogen storage also studied, and finally confirm the best dope position and provide a reference for the further research of alkali metals doped CNT.

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