Molecular Dynamics Simulations, Reaction Pathway and Mechanism Dissection, and Kinetics Modeling of the Nitric Acid Oxidation of Dicyanamide and Dicyanoborohydride Anions

2020 ◽  
Vol 124 (49) ◽  
pp. 11175-11188
Author(s):  
Wenjing Zhou ◽  
Jianbo Liu ◽  
Steven D. Chambreau ◽  
Ghanshyam L. Vaghjiani
Keyword(s):  
Molecular Dynamics ◽  
Nitric Acid ◽  
Molecular Dynamics Simulations ◽  
Reaction Pathway ◽  
Acid Oxidation ◽  
Kinetics Modeling ◽  
Dynamics Simulations ◽  
Nitric Acid Oxidation

Combustion of 1,5-Dinitrobiuret (DNB) in the Presence of Nitric Acid Using ReaxFF Molecular Dynamics Simulations

2013 ◽  
Vol 117 (38) ◽  
pp. 9216-9223 ◽  
Author(s):  
Michael F. Russo ◽  
Dmitry Bedrov ◽  
Shashank Singhai ◽  
Adri C. T. van Duin
Keyword(s):  
Molecular Dynamics ◽  
Nitric Acid ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

ReaxFF molecular dynamics simulations of intermediate species in dicyanamide anion and nitric acid hypergolic combustion

2015 ◽  
Vol 23 (7) ◽  
pp. 074007 ◽  
Author(s):  
Michael R Weismiller ◽  
Chad E Junkermeier ◽  
Michael F Russo ◽  
Michael R Salazar ◽  
Dmitry Bedrov ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Nitric Acid ◽  
Molecular Dynamics Simulations ◽  
Intermediate Species ◽  
Dynamics Simulations
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