Primary understanding of non-isothermal pyrolysis behavior for oil shale kerogen using reactive molecular dynamics simulation

2016 ◽  
Vol 41 (28) ◽  
pp. 12093-12100 ◽  
Author(s):  
Yanan Qian ◽  
Jin-Hui Zhan ◽  
Dengguo Lai ◽  
Mengya Li ◽  
Xiaoxing Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Oil Shale ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Pyrolysis Behavior

Initial Pyrolysis Mechanism of Oil Shale Kerogen with Reactive Molecular Dynamics Simulation

2015 ◽  
Vol 29 (5) ◽  
pp. 2987-2997 ◽  
Author(s):  
Xiaoping Liu ◽  
Jin-Hui Zhan ◽  
Dengguo Lai ◽  
Xiaoxing Liu ◽  
Zhanjun Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Oil Shale ◽  
Dynamics Simulation ◽  
Pyrolysis Mechanism ◽  
Reactive Molecular Dynamics

Insights on the combustion and pyrolysis behavior of three different ranks of coals using reactive molecular dynamics simulation

RSC Advances ◽  
2016 ◽  
Vol 6 (4) ◽  
pp. 2559-2570 ◽  
Author(s):  
Sanjukta Bhoi ◽  
Tamal Banerjee ◽  
Kaustubha Mohanty
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Pyrolysis Behavior

The process of combustion and pyrolysis of coal can be considered to be convoluted where numerous intermediates are expected to form during the course of the reaction.

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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