Large-Scale Reactive Molecular Dynamics Simulation and Kinetic Modeling of High-Temperature Pyrolysis of the Gloeocapsomorphaprisca Microfossils

2014 ◽  
Vol 118 (23) ◽  
pp. 6302-6315 ◽  
Author(s):  
Chenyu Zou ◽  
Sumathy Raman ◽  
Adri C.T. van Duin
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Kinetic Modeling ◽  
Large Scale ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics

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.

Overall mechanism of JP-10 pyrolysis unraveled by large-scale reactive molecular dynamics simulation

2022 ◽  
Vol 237 ◽  
pp. 111865
Author(s):  
Han Liu ◽  
Jinhu Liang ◽  
Ruining He ◽  
Xiaoxia Li ◽  
Mo Zheng ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Large Scale ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics

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
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