Prediction of the Chapman–Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics
Author:
Affiliation:
1. State Key Laboratory of Explosion Science and Technology
2. Beijing Institute of Technology
3. People’s Republic of China
4. Materials and Process Simulation Center
5. 139-74
6. California Institute of Technology
7. Pasadena
8. USA
Abstract
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.
Funder
Office of Naval Research
National Natural Science Foundation of China
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP04516A
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