scholarly journals A reactive molecular dynamics simulation study of methane oxidation assisted by platinum/graphene-based catalysts

2019 ◽  
Vol 37 (4) ◽  
pp. 5473-5480 ◽  
Author(s):  
Muye Feng ◽  
Xi Zhuo Jiang ◽  
Kai H. Luo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Methane Oxidation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics

Effects of hot spot distance on explosive ignition and reaction growth: A reactive molecular dynamics simulation study

2021 ◽  
Vol 129 (24) ◽  
pp. 245903
Author(s):  
Ruqin Liu ◽  
Shujuan Wang ◽  
Xiaona Huang ◽  
Yushi Wen ◽  
Xiaogan Dai ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Hot Spot ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics

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.

Early stage oxynitridation process of Si(001) surface by NO gas: Reactive molecular dynamics simulation study

2016 ◽  
Vol 119 (12) ◽  
pp. 125305 ◽  
Author(s):  
Haining Cao ◽  
Pooja Srivastava ◽  
Keunsu Choi ◽  
Seungchul Kim ◽  
Kwang-Ryeol Lee
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Early Stage ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics
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