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Modeling HE Detonation

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

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Modeling HE Detonation

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  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 300-6000 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

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