scholarly journals Reactive molecular dynamics study of the decomposition mechanism of the environmentally friendly insulating medium C3F7CN

RSC Advances ◽  
2017 ◽  
Vol 7 (80) ◽  
pp. 50663-50671 ◽  
Author(s):  
Xiaoxing Zhang ◽  
Yi Li ◽  
Dachang Chen ◽  
Song Xiao ◽  
Shuangshuang Tian ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Environmentally Friendly ◽  
Decomposition Mechanism ◽  
Reactive Molecular Dynamics

The decomposition mechanism of an environmentally friendly insulating medium C3F7CN was explored.

Effect of density on the thermal decomposition mechanism of ε-CL-20: a ReaxFF reactive molecular dynamics simulation study

2018 ◽  
Vol 20 (35) ◽  
pp. 22600-22609 ◽  
Author(s):  
Fuping Wang ◽  
Lang Chen ◽  
Deshen Geng ◽  
Jianying Lu ◽  
Junying Wu
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
High Energy ◽  
Decomposition Mechanism ◽  
Dynamics Simulation ◽  
Thermal Decomposition Mechanism ◽  
Reactive Molecular Dynamics ◽  
First Time

We used reactive molecular dynamics for the first time to study the thermal decomposition of a new high-energy explosive (CL-20) under different compressions.

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.

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