Application of ReaxFF-Reactive Molecular Dynamics and Continuum Methods in High-Temperature/Pressure Pyrolysis of Fuel Mixtures

2019 ◽  
pp. 161-185 ◽  
Author(s):  
Chowdhury Ashraf ◽  
Sharmin Shabnam ◽  
Yuan Xuan ◽  
Adri C. T. van Duin
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Reactive Molecular Dynamics ◽  
Fuel Mixtures

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.

High-Temperature Wear Mechanism of Diamond at the Nanoscale: A Reactive Molecular Dynamics Study

2021 ◽  
Author(s):  
Qiang Lin ◽  
Sulin Chen ◽  
Zhe Ji ◽  
Zhewei Huang ◽  
Zhinan Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Wear Mechanism ◽  
Reactive Molecular Dynamics ◽  
High Temperature Wear

A Reactive Molecular Dynamics Study ofn-Heptane Pyrolysis at High Temperature

2013 ◽  
Vol 117 (16) ◽  
pp. 3266-3278 ◽  
Author(s):  
Junxia Ding ◽  
Liang Zhang ◽  
Yan Zhang ◽  
Ke-Li Han
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Reactive Molecular Dynamics

Reactive molecular dynamics study of Mo-based alloys under high-pressure, high-temperature conditions

2012 ◽  
Vol 112 (1) ◽  
pp. 013511 ◽  
Author(s):  
Alex Vasenkov ◽  
David Newsome ◽  
Osvalds Verners ◽  
Michael F. Russo ◽  
Roussislava Zaharieva ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
High Temperature ◽  
Reactive Molecular Dynamics ◽  
Temperature Conditions ◽  
High Pressure High Temperature
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