FIRST-PRINCIPLES REACTIVE MOLECULAR DYNAMICS OF CHEMISTRY IN DETONATING ENERGETIC MATERIALS

2008 ◽  
Author(s):  
A. Landerville ◽  
I. I. Oleynik ◽  
M. A. Kozhushner ◽  
C. T. White ◽  
Mark Elert ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Energetic Materials ◽  
Reactive Molecular Dynamics

FIRST-PRINCIPLES INVESTIGATION OF REACTIVE MOLECULAR DYNAMICS IN DETONATING RDX AND TATB

2009 ◽  
Author(s):  
I. I. Oleynik ◽  
A. C. Landerville ◽  
C. T. White ◽  
Mark Elert ◽  
Michael D. Furnish ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Reactive Molecular Dynamics

scholarly journals Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First-Principles and Classical Reactive Molecular Dynamics

2015 ◽  
Vol 119 (4) ◽  
pp. 1535-1545 ◽  
Author(s):  
Mitchell T. Ong ◽  
Osvalds Verners ◽  
Erik W. Draeger ◽  
Adri C. T. van Duin ◽  
Vincenzo Lordi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Lithium Ion ◽  
Ion Solvation ◽  
Organic Electrolytes ◽  
Reactive Molecular Dynamics ◽  
And Diffusion

scholarly journals Prediction of the Chapman–Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics

2016 ◽  
Vol 18 (3) ◽  
pp. 2015-2022 ◽  
Author(s):  
Dezhou Guo ◽  
Sergey V. Zybin ◽  
Qi An ◽  
William A. Goddard III ◽  
Fenglei Huang
Keyword(s):  
Molecular Dynamics ◽  
Detonation Wave ◽  
First Principles ◽  
Synthesis And Characterization ◽  
First Principle ◽  
New Materials ◽  
Dynamic Simulations ◽  
Reactive Molecular Dynamics ◽  
Measure Of Performance

This Rx2CJ first principle based protocol for predicting the CJ state provides the matching point between atomistic reaction dynamic simulations and the macroscopic properties of detonation, and can be used as a measure of performance for in silico synthesis and characterization of new materials.

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