1. Modeling HE Detonation
Muller, Shepherd, Chakraborty, Dasgupta, Goddard
Provide a detailed reaction mechanism:
72 Species
445 Reactions
Ultimately reduce (Eckett)
Understand detonation on a reaction by reaction basis
Understand how additional species (binder, aging, etc.) alters detonation properties.
HMX

2. Starting Points GRI nitromethane mechanism
49 species
300 reactions
Melius nitromethane mechanism
27 species
130 reactions
Yetter RDX mechanism
48 species
240 reactions
Guirguis nitromethane mechanism & data
Chakraborty/Lin reaction modeling

3. Additional Species

4. Thermochemical Data B3LPY/6-31G** calculation
Compute Cp, H, S from K
Fit to 14-term NASA form

5. HMX/RDX Combustion

6. Validation: Nitromethane Shock Data

7. Chemkin with Correct EOS
CV uses Ideal Gas EOS
Can’t describe high P,T
Obtained CK-Real Gas
BKW, vdW, Peng-Robinson
BKW EOS:

8. DFT-MD Modeling of HE Initiation
Understand how mechanical energy is transormed into chemical energy
Hypothesis that the H atoms are displaced more by the shock wave than the heavy atoms.
Run DFT/MD to investigate this.

9. Mechanism
Dimethyl nitramine

10. Movie