Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF)

2018 ◽  
Vol 439 ◽  
pp. 1103-1110 ◽  
Author(s):  
R. Dongol ◽  
L. Wang ◽  
A.N. Cormack ◽  
S.K. Sundaram
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Surface Water ◽  
Force Field ◽  
Glass Surface ◽  
Aluminosilicate Glass ◽  
Dynamics Simulation ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Sodium Aluminosilicate

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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