Analysis of degradation mechanism of disperse orange 25 in supercritical water oxidation using molecular dynamic simulations based on the reactive force field

2015 ◽  
Vol 21 (3) ◽  
Author(s):  
Jinli Zhang ◽  
Jintao Gu ◽  
You Han ◽  
Wei Li ◽  
Zhongxue Gan ◽  
...  
Keyword(s):  
Force Field ◽  
Molecular Dynamic ◽  
Supercritical Water ◽  
Water Oxidation ◽  
Degradation Mechanism ◽  
Molecular Dynamic Simulations ◽  
Supercritical Water Oxidation ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Dynamic Simulations

scholarly journals Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation

2015 ◽  
Vol 106 (1) ◽  
pp. 011602 ◽  
Author(s):  
Santoshrupa Dumpala ◽  
Scott R. Broderick ◽  
Umedjon Khalilov ◽  
Erik C. Neyts ◽  
Adri C. T. van Duin ◽  
...  
Keyword(s):  
Force Field ◽  
Molecular Dynamic ◽  
Chemical Imaging ◽  
Molecular Dynamic Simulations ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Silicon Oxidation ◽  
Dynamic Simulations

scholarly journals Molecular dynamic simulations on TKX-50/HMX cocrystal

RSC Advances ◽  
2017 ◽  
Vol 7 (11) ◽  
pp. 6795-6799 ◽  
Author(s):  
Shuling Xiong ◽  
Shusen Chen ◽  
Shaohua Jin ◽  
Zhe Zhang ◽  
Yan Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Dynamics Simulations

TKX-50/HMX cocrystal model was established and calculated using PCFF force field by molecular dynamics simulations.

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