Simulations of highly reactive fluids
We report density functional molecular dynamics simulations to determine the early chemical events of hot (T = 3000 K) and dense (1.97 g/cm{sup 3}, V/V{sub 0} = 0.68) nitromethane (CH{sub 3}NO{sub 2}). The first step in the decomposition process is an intermolecular proton abstraction mechanism that leads to the formation of CH{sub 3}NO{sub 2}H and the aci ion H{sub 2}CNO{sub 2}{sup -}, in support of evidence from static high-pressure and shock experiments. An intramolecular hydrogen transfer that transforms nitromethane into the aci acid form, CH{sub 2}NO{sub 2}H, accompanies this event. This is the first confirmation of chemical reactivity with bond selectivity for an energetic material near the condition of fully reacted specimen. We also report the decomposition mechanism followed up to the formation of H{sub 2}O as the first stable product.
- Research Organization:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 881655
- Report Number(s):
- UCRL-PROC-213933
- Country of Publication:
- United States
- Language:
- English
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