First-principles study of high explosive decomposition energetics
Conference
·
OSTI ID:8167
- LLNL
The mechanism of the gas phase unimolecular decomposition of hexahydro-1,3,5,- trinitro- 1,3,5,-triazine (RDX) has been investigated using first principles gradient corrected density functional theory. Our results show that the dominant reaction channel is the N-NO* bond rupture, which has a barrier of 34.2 kcal/mol at the B- PW9 l/cc-pVDZ level and is 18.3 kcal/mol lower than that of the concerted ring fission to three methylenenitramine molecules. In addition, we have carried out a systematic study of homolytic bond dissociation energies of 14 other high explosives at the B-PW91/D95V level. We find that the correlation between the weakest bond strength and high explosive sensitivity is strong
- Research Organization:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA
- Sponsoring Organization:
- USDOE Office of Defense Programs (DP)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 8167
- Report Number(s):
- UCRL-JC-127877; YN0100000; ON: DE00008167
- Country of Publication:
- United States
- Language:
- English
Similar Records
The mechanism for unimolecular decomposition of RDX (1,3,5-trinitro-1,3,5-triazine), an ab initio study
Biodegradation of hexahydro-1,3,5-trinitro-1,3,5-triazine
Theoretical studies of the decomposition of RDX in liquid xenon
Journal Article
·
Wed Mar 22 23:00:00 EST 2000
· Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory
·
OSTI ID:20026886
Biodegradation of hexahydro-1,3,5-trinitro-1,3,5-triazine
Journal Article
·
Sat Oct 31 23:00:00 EST 1981
· Appl. Environ. Microbiol.; (United States)
·
OSTI ID:5876664
Theoretical studies of the decomposition of RDX in liquid xenon
Journal Article
·
Wed Dec 01 23:00:00 EST 1999
· Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical
·
OSTI ID:20013090