Development of reactive force field for Ni-O-H system and molecular dynamics simulation of NiO reduction

2019 ◽  
Vol 2019.32 (0) ◽  
pp. 088
Author(s):  
Takehiro ASARI ◽  
Takafumi KAMINO ◽  
Atsushi KUBO ◽  
Yoshitaka UMENO
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Force Field ◽  
Dynamics Simulation ◽  
Reactive Force ◽  
Reactive Force Field

Molecular dynamics simulation of Al–SiO2 sandwich nanostructure melting and low-temperature energetic reaction behavior

RSC Advances ◽  
2016 ◽  
Vol 6 (64) ◽  
pp. 59313-59318 ◽  
Author(s):  
Jinping Zhang ◽  
Yubing Si ◽  
Can Leng ◽  
Baocheng Yang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Low Temperature ◽  
Force Field ◽  
Melting Temperature ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaction Behavior

The heating and low temperature thermite reactions of the Al/SiO2 sandwich nanostructure are investigated by MD simulations in combination with the reactive force field. The results show that the melting temperature of this structure is ∼1400 K.

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