Autocatalytic decomposition at shear-strain interfaces

M. M. Kuklja, Sergey N. Rashkeev

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Atomic scale mechanisms of the initiation of chemical processes in energetic molecular crystals leading to the decomposition and ultimately to an explosive chain reaction, are far from being completely understood. We investigated the onset of the initiation processes in two energetic crystals - diamino-dinitroethylene (DADNE, C2H4N4O 4) and triamino-trinitrobenzene (TATB, C6H 6N6O6). We suggest that an autocatalytic decomposition mechanism is likely to take place in DADNE crystal that is built out of corrugated, dashboard-shaped molecular layers, and the level of the induced shear-strain perturbation between the layers strongly depends upon the presence of interstitial NO2 groups. Unlike this, in TATB, which consists of flat, graphite-like molecular layers, an interstitial NO2 group positioned between two layers produces a local molecular orientation disorder and barely affects the C-NO2 decomposition barrier. Split off NO2 groups in the interstitial exhibit a series of exothermic reactions. In DADNE, these reactions start at a lower concentration of interstitial nitro-groups which may be correlated to the higher sensitivity of this material to the initiation as compared to TATB.

Original languageEnglish
Title of host publicationShock Compression of Condensed Matter - 2009 - Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter
Pages365-368
Number of pages4
DOIs
Publication statusPublished - 1 Dec 2009
EventConference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, 2009 APS SCCM - Nashville, TN, United States
Duration: 28 Jun 20093 Jul 2009

Publication series

NameAIP Conference Proceedings
Volume1195
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

OtherConference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, 2009 APS SCCM
CountryUnited States
CityNashville, TN
Period28/6/093/7/09

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Keywords

  • Autocatalysis
  • Decomposition barrier
  • Density functional theory
  • Shear strain

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Kuklja, M. M., & Rashkeev, S. N. (2009). Autocatalytic decomposition at shear-strain interfaces. In Shock Compression of Condensed Matter - 2009 - Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter (pp. 365-368). (AIP Conference Proceedings; Vol. 1195). https://doi.org/10.1063/1.3295145