Reactive molecular dynamics simulation of the pyrolysis and combustion of benzene: ultrahigh temperature and oxygen-induced enhancement of initiation pathways and their effect on carbon black generation

RSC Advances ◽  
2015 ◽  
Vol 5 (54) ◽  
pp. 43695-43704 ◽  
Author(s):  
Xiaona Dong ◽  
Xing Fan ◽  
Yude Fan ◽  
Yushi Wen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Carbon Black ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Two Systems ◽  
Oxygen Gas ◽  
Ultrahigh Temperature ◽  
Pure Benzene

The pyrolysis and combustion mechanisms of benzene under different chemical environments and temperatures were investigated by a reactive molecular dynamics simulation using two systems, pure benzene and a mixture of benzene and oxygen gas.

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

Reactive molecular dynamics simulation of thermal decomposition for nano-FOX-7

2021 ◽  
Vol 127 (11) ◽  
Author(s):  
Chongchong She ◽  
Shaohua Jin ◽  
Shusen Chen ◽  
Lijie Li ◽  
Qinghai Shu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics

scholarly journals Reactive Molecular Dynamics Simulation of FTDO Explosive

2020 ◽  
Vol 1507 ◽  
pp. 082046
Author(s):  
R.F.B. Gonçalves ◽  
Bruno T. Rocco ◽  
Leopoldo Rocco ◽  
J.A.F.F. Rocco
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics
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