First-principles study of high explosive decomposition energetics

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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 ... continued below

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Wu, C J August 21, 1998.

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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

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771 Kilobytes

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  • Eleventh International Detonation (1998) Symposium, Snowmass, CO, August 31-September 4, 1998

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  • Other: DE00008167
  • Report No.: UCRL-JC-127877
  • Grant Number: W-7405-Eng-48
  • Office of Scientific & Technical Information Report Number: 8167
  • Archival Resource Key: ark:/67531/metadc735843

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Office of Scientific & Technical Information Technical Reports

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  • August 21, 1998

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  • Oct. 18, 2015, 6:40 p.m.

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  • May 6, 2016, 9:55 p.m.

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Wu, C J. First-principles study of high explosive decomposition energetics, article, August 21, 1998; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc735843/: accessed January 22, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.