TATB thermal decomposition: Expanding the molecular profile with cryo-focused pyrolysis GC-MS

Morrison, Keith D.; Moore, Jason S.; Coffee, Keith R.; Koroglu, Batikan; Burnham, Alan K.; Reynolds, John G.

doi:10.1002/prep.202300268

TATB thermal decomposition: Expanding the molecular profile with cryo-focused pyrolysis GC-MS

Journal Article · Mon Jan 08 00:00:00 EST 2024 · Propellants, Explosives, Pyrotechnics

DOI:https://doi.org/10.1002/prep.202300268· OSTI ID:2315087

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Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Stratify//MH Chew Associates, Livermore, CA (United States)

Understanding the molecular composition of high explosives during thermal decomposition is vital for predicting the sensitivity, safety, and performance of explosive materials. The thermal decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) has been linked to the formation of furazans through a series of dehydration reactions of the NO2 and NH2 groups on the phenyl ring, along with breakdown into small molecules (≤120 amu). Molecular identification of compounds formed in this transformation of the furazans to light gases has been lacking. To address this, we have applied a pseudo-confined sampling system in a cryo-focused pyrolysis gas chromatography-mass spectrometry (pyGC-MS) system to molecularly identify these intermediates. By design, sublimation of TATB, which has complicated MS analyses of thermal degradation, was significantly reduced and additional compounds were identified with potential structural information. In addition to the known furazan compounds, one of these compounds forms from the loss of oxygen from benzo-trifurazan (F3) and produces an open ring structure that may be the first step in the formation of lower molecular weight furazan breakdown products. The loss of a nitro group from benzo-monofurazan (F1) was also discovered and implicates the formation of oxidizing NO2 gas in the thermal decomposition mechanism. So these findings are vital for understanding the proper heat flow from energetic materials on a molecular level, necessary when measuring enthalpy and developing decomposition models based on kinetic parameters.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 2315087

Report Number(s):: LLNL--JRNL-853782; 1081025

Journal Information:: Propellants, Explosives, Pyrotechnics, Journal Name: Propellants, Explosives, Pyrotechnics Journal Issue: 2 Vol. 49; ISSN 0721-3115

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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