Prediction of the Chapman–Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2016
- Source ID
- 10.1039/c5cp04516a
Entities
People
- Dezhou Guo
- Fenglei Huang
- Qi An
- Sergey V. Zybin
- William Andrew Goddard III
Organizations
- Beijing Institute of Technology
- California Institute of Technology
- National Natural Science Foundation of China
- Office of Naval Research
- United States Army