Prediction of the Chapman–Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics
Abstract
The combustion or detonation of reacting materials at high temperature and pressure can be characterized by the Chapman–Jouguet (CJ) state that describes the chemical equilibrium of the products at the end of the reaction zone of the detonation wave for sustained detonation. This provides the critical properties and product kinetics for input to macroscale continuum simulations of energetic materials. We propose the ReaxFF Reactive Dynamics to CJ point protocol (Rx2CJ) for predicting the CJ state parameters, providing the means to predict the performance of new materials prior to synthesis and characterization, allowing the simulation based design to be done in silico. Our Rx2CJ method is based on atomistic reactive molecular dynamics (RMD) using the QM-derived ReaxFF force field. We validate this method here by predicting the CJ point and detonation products for three typical energetic materials. We find good agreement between the predicted and experimental detonation velocities, indicating that this method can reliably predict the CJ state using modest levels of computation.
Additional Information
© 2015 the Owner Societies. Received 31 Jul 2015, Accepted 17 Nov 2015, First published online 17 Nov 2015. This work was supported by the U.S. ONR (N00014-12-1-0538, Dr Cliff Bedford). It was also supported by the National Natural Science Foundation of China (Grant No. 11172044 and 11221202).Attached Files
Published - c5cp04516a.pdf
Supplemental Material - c5cp04516a_si.pdf
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Additional details
- Eprint ID
- 63134
- Resolver ID
- CaltechAUTHORS:20151222-102016896
- N00014-12-1-0538
- Office of Naval Research (ONR)
- 11172044
- National Natural Science Foundation of China
- 11221202
- National Natural Science Foundation of China
- Created
-
2015-12-22Created from EPrint's datestamp field
- Updated
-
2021-11-10Created from EPrint's last_modified field
- Other Numbering System Name
- WAG
- Other Numbering System Identifier
- 1198