Towards a heat- and mass-balanced kinetic model of TATB decomposition

Burnham, Alan K.; Coffee, Keith R.; Klunder, Gregory L.; Panasci‐Nott, Adele F.; Reynolds, John G.

doi:10.1002/prep.202300121

Title: Towards a heat- and mass-balanced kinetic model of TATB decomposition

Journal Article · 04 October 2023 · Propellants, Explosives, Pyrotechnics

DOI: https://doi.org/10.1002/prep.202300121 · OSTI ID:2229590

^[1];

^[2]; Klunder, Gregory L. ^[2]; Panasci‐Nott, Adele F. ^[2];

^[2]

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

Abstract TATB (1,3,5‐triamino‐2,4,6‐trinitrobenzene) was thermally degraded by two small‐scale analytical methods – simultaneous differential scanning calorimetry and thermogravimetric analysis (SDT) and a hot‐stage microscope with Fourier Transform Infrared (FTIR) analysis capabilities. SDT used ramped heating, isothermal soaking, and thermal pretreatment at various conditions. The heat flow and mass loss were monitored during various treatment conditions to derive chemical decomposition kinetics and Arrhenius parameters. FTIR experiments used isothermal heating, and changes were monitored spectroscopically. Solid samples generated at specific conditions were collected from both methods and were analyzed by DMSO extraction followed by chemical speciation by optical and mass spectrometric methods. Characterization provided the following reaction insights: 1. TATB decreases in a sigmoidal pattern in isothermally heated samples. Other soluble products gradually increase in concentration and then abruptly decline in concentration during the second exotherm, such as diamino‐dinitro‐benzofurazan and amino‐nitro‐benzodifurazan. 2. FTIR showed gradual changes in the amino and nitro functionality, shifting positions and decreasing intensity for the first 40 min. Then the solid gradually appeared more like an amorphous C with N incorporated, similar to previous studies on thermally degraded TATB‐type materials. 3. Extracted residues (DMSO‐soluble components removed) examined by FTIR showed an abrupt change in chemical composition between 40‐ and 45‐min isothermal treatment, indicating early forming solids are different than later forming residues. 4. A reliable mass‐ and energy‐balanced global reaction network must include at least two autocatalytic reactions, either in parallel or series, and at least one must have an explicit initiation reaction having a low activation energy.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

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:: 2229590

Alternate ID(s):: OSTI ID: 2007574

Report Number(s):: LLNL-JRNL-848399; 1072687

Journal Information:: Propellants, Explosives, Pyrotechnics, Vol. N/A, Issue N/A; ISSN 0721-3115

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

References (43)

IR vibrational assignments for 1,3,5-triamine-2,4,6-trinitrobenzene (TATB) based on the temperature-dependent frequency shifts Sui, Heliang; Zhong, Fachun; Cheng, Kemei Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 114 https://doi.org/10.1016/j.saa.2013.05.067	journal	October 2013
Detonation Nanodiamonds: A Comparison Study by Photoacoustic, Diffuse Reflectance, and Attenuated Total Reflection FTIR Spectroscopies Volkov, Dmitry S.; Krivoshein, Petr K.; Proskurnin, Mikhail A. Nanomaterials, Vol. 10, Issue 12 https://doi.org/10.3390/nano10122501	journal	December 2020
The solubility and recrystallization of 1,3,5-triamino-2,4,6-trinitrobenzene in a 3-ethyl-1-methylimidazolium acetate–DMSO co-solvent system Han, T. Yong-Jin; Pagoria, Philip F.; Gash, Alexander E. New J. Chem., Vol. 33, Issue 1 https://doi.org/10.1039/B810109D	journal	January 2009
LX‐17 Thermal Decomposition‐Characterization of Solid Residues from Cook‐Off in a Small‐Scale Vessel Under Confinement Reynolds, John G.; Muetterties, Nicolas K.; Nelson, A. J. Propellants, Explosives, Pyrotechnics, Vol. 46, Issue 7 https://doi.org/10.1002/prep.202100034	journal	May 2021
Corrigendum Jenneskens, Leonardus W.; Mahy, Jan W. G.; Vlietstra, Edward J. Journal of the Chemical Society, Faraday Transactions, Vol. 90, Issue 9 https://doi.org/10.1039/ft9949001363	journal	January 1994
A historical and current perspective on predicting thermal cookoff behavior Burnham, A. K.; Weese, R. K.; Wemhoff, A. P. Journal of Thermal Analysis and Calorimetry, Vol. 89, Issue 2 https://doi.org/10.1007/s10973-006-8161-6	journal	July 2007
Preheating Sensitization of a TATB Composition Part Three: Sensitization for Various Stimuli, Interpretation and Conclusions Belmas, Robert; Gautier, Laurent; David, Claire Propellants, Explosives, Pyrotechnics, Vol. 30, Issue 2 https://doi.org/10.1002/prep.200400090	journal	April 2005
Effect of pressure on TATB and LX-17 thermal decomposition Burnham, Alan K.; Stanford, Victoria L.; Vyazovkin, Sergey Thermochimica Acta, Vol. 699 https://doi.org/10.1016/j.tca.2021.178908	journal	May 2021
Ultrafast Shock Compression and Shock-Induced Decomposition of 1,3,5-Triamino-2,4,6-trinitrobenzene Subjected to a Subnanosecond-Duration Shock: An Analysis of Decomposition Products Carter, Jeffrey A.; Zaug, Joseph M.; Nelson, A. J. The Journal of Physical Chemistry A, Vol. 116, Issue 20 https://doi.org/10.1021/jp301771y	journal	May 2012
Initial decomposition mechanisms of 2,4,6-triamino-1,3,5-trinitrobenzene (TATB) and their kinetic isotope effect Steele, Brad A. Journal of Applied Physics, Vol. 133, Issue 7 https://doi.org/10.1063/5.0139625	journal	February 2023
Critical Review of the Global Chemical Kinetics of Cellulose Thermal Decomposition Burnham, Alan K.; Zhou, Xiaowei; Broadbelt, Linda J. Energy & Fuels, Vol. 29, Issue 5 https://doi.org/10.1021/acs.energyfuels.5b00350	journal	April 2015
Vibration Spectra of 1,3,5‐Triamino‐2,4,6‐trinitrobenzene Deopura, B. L.; Gupta, V. D. The Journal of Chemical Physics, Vol. 54, Issue 9 https://doi.org/10.1063/1.1675458	journal	May 1971
Comparative analysis of sublimation and thermal decomposition of TATB Koroglu, Batikan; Burnham, Alan K.; Mashiana, Imren Propellants, Explosives, Pyrotechnics https://doi.org/10.1002/prep.202300124	journal	August 2023
The thermal decomposition of potassium permanganate Prout, E. G.; Tompkins, F. C. Transactions of the Faraday Society, Vol. 40 https://doi.org/10.1039/tf9444000488	journal	January 1944
Thermal decomposition and kinetics of plastic bonded explosives based on mixture of HMX and TATB with polymer matrices Singh, Arjun; Sharma, Tirupati C.; Kumar, Mahesh Defence Technology, Vol. 13, Issue 1 https://doi.org/10.1016/j.dt.2016.11.005	journal	February 2017
Chemical kinetic modeling of hydrocarbon combustion Westbrook, Charles K.; Dryer, Frederick L. Progress in Energy and Combustion Science, Vol. 10, Issue 1 https://doi.org/10.1016/0360-1285(84)90118-7	journal	January 1984
High-Pressure Far- and Mid-Infrared Study of 1,3,5-Triamino-2,4,6-trinitrobenzene Pravica, Michael; Yulga, Brian; Tkachev, Sergey The Journal of Physical Chemistry A, Vol. 113, Issue 32 https://doi.org/10.1021/jp903584x	journal	August 2009
IR vibrational assignments for TATB from the density functional B3LYP/6-31G(d) method Huang, Zheng; Chen, Bo; Gao, Guoqiang Journal of Molecular Structure, Vol. 752, Issue 1-3 https://doi.org/10.1016/j.molstruc.2005.05.018	journal	October 2005
Preheating Sensitization of a TATB Composition. Part Two: Microstructure Evolution Le?Gallic, Christian; Belmas, Robert; Lambert, Philippe Propellants, Explosives, Pyrotechnics, Vol. 29, Issue 6 https://doi.org/10.1002/prep.200400063	journal	December 2004
Characterization of solid residue formation in LX-17 exposed to abnormal thermal environments Kahl, Evan M.; Muetterties, Nicholas K.; Nelson, A. J. SHOCK COMPRESSION OF CONDENSED MATTER - 2019: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AIP Conference Proceedings https://doi.org/10.1063/12.0000948	conference	January 2020
Trace Compound Analysis in TATB by Liquid Chromatography coupled with Spectroscopic and Spectrometric Detection Coffee, Keith R.; Panasci‐Nott, Adele F.; Stewart, Benjamin J. Propellants, Explosives, Pyrotechnics, Vol. 47, Issue 4 https://doi.org/10.1002/prep.202100224	journal	February 2022
Global Chemical Kinetics of Fossil Fuels Burnham, Alan K. https://doi.org/10.1007/978-3-319-49634-4	book	January 2017
Particle size control of 1,3,5-triamino-2,4,6-trinitrobenzene by recrystallization from DMSO Foltz, M. F.; Maienschein, J. L.; Green, L. G. Journal of Materials Science, Vol. 31, Issue 7 https://doi.org/10.1007/BF00372187	journal	April 1996
Comparison of near-infrared diffuse reflectance (NIR) and attenuated-total-reflectance mid-infrared (ATR-IR) spectroscopic determination of the antioxidant capacity of Sambuci flos with classic wet chemical methods (assays) Clara, D.; Pezzei, C. K.; Schönbichler, S. A. Analytical Methods, Vol. 8, Issue 1 https://doi.org/10.1039/C5AY01314C	journal	January 2016
Vibrational spectrum of 1,3,5-triamino-2,4,6-trinitrobenzene Towns, Theodore G. Spectrochimica Acta Part A: Molecular Spectroscopy, Vol. 39, Issue 9 https://doi.org/10.1016/0584-8539(83)80020-8	journal	January 1983
XRD, Raman and FT-IR spectroscopic observations of nanosized TiO2 synthesized by the sol–gel method based on an esterification reaction Ivanda, M.; Musić, S.; Popović, S. Journal of Molecular Structure, Vol. 480-481 https://doi.org/10.1016/S0022-2860(98)00783-2	journal	May 1999
Combustion chemistry of propane: A case study of detailed reaction mechanism optimization Qin, Zhiwei; Lissianski, Vitali V.; Yang, Huixing Proceedings of the Combustion Institute, Vol. 28, Issue 2 https://doi.org/10.1016/S0082-0784(00)80565-2	journal	January 2000
Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene from 3,5-dichloroanisole Ott, D. G.; Benziger, T. M. Journal of Energetic Materials, Vol. 5, Issue 3-4 https://doi.org/10.1080/07370658708012359	journal	September 1987
Recrystallization and solubility of 1,3,5-triamino-2,4,6-trinitrobenzene in dimethyl sulfoxide Foltz, M. F.; Ornellas, D. L.; Pagoria, P. F. Journal of Materials Science, Vol. 31, Issue 7 https://doi.org/10.1007/BF00372205	journal	April 1996
Reaction Kinetics in Differential Thermal Analysis Kissinger, H. E. Analytical Chemistry, Vol. 29, Issue 11 https://doi.org/10.1021/ac60131a045	journal	November 1957
Assessment of an explosive LPG release accident: A case study Bubbico, Roberto; Marchini, Mauro Journal of Hazardous Materials, Vol. 155, Issue 3 https://doi.org/10.1016/j.jhazmat.2007.11.097	journal	July 2008
The Prout-Tompkins rate equation in solid-state kinetics Brown, Michael E. Thermochimica Acta, Vol. 300, Issue 1-2 https://doi.org/10.1016/S0040-6031(96)03119-X	journal	October 1997
Spectroscopic and thermal studies on the decomposition of l,3,5-triamino-2,4,6-trinitrobenzene (TATB) Makashir, P. S.; Kurian, E. M. Journal of Thermal Analysis, Vol. 46, Issue 1 https://doi.org/10.1007/BF01979963	journal	January 1996
Insight into Polyethylene and Polypropylene Pyrolysis: Global and Mechanistic Models Harmon, Rebecca E.; SriBala, Gorugantu; Broadbelt, Linda J. Energy & Fuels, Vol. 35, Issue 8 https://doi.org/10.1021/acs.energyfuels.1c00342	journal	April 2021
Critical Conditions for Impact- and Shock-Induced Hot Spots in Solid Explosives ^† Tarver, Craig M.; Chidester, Steven K.; Nichols, Albert L. The Journal of Physical Chemistry, Vol. 100, Issue 14 https://doi.org/10.1021/jp953123s	journal	January 1996
On the solid state products of the thermal decomposition of confined and unconfined triaminotrinitrobenzene Catalano, Edward; Rolon, Claudia E. Thermochimica Acta, Vol. 61, Issue 1-2 https://doi.org/10.1016/0040-6031(83)80303-7	journal	February 1983
The thermal decomposition of explosives with full containment in one-dimensional geometries Tarver, C. M.; McGuire, R. R.; Lee, E. L. Symposium (International) on Combustion, Vol. 17, Issue 1 https://doi.org/10.1016/S0082-0784(79)80132-0	journal	January 1979
Use and misuse of logistic equations for modeling chemical kinetics Burnham, Alan K. Journal of Thermal Analysis and Calorimetry, Vol. 127, Issue 1 https://doi.org/10.1007/s10973-015-4879-3	journal	July 2015
Effect of confinement during cookoff of TATB Hobbs, M. L.; Kaneshige, M. J. Journal of Physics: Conference Series, Vol. 500, Issue 5 https://doi.org/10.1088/1742-6596/500/5/052017	journal	May 2014
Vibrational properties of molecule and crystal of TATB: A comparative density functional study Liu, Hong; Zhao, Jijun; Ji, Guangfu Physics Letters A, Vol. 358, Issue 1 https://doi.org/10.1016/j.physleta.2006.04.096	journal	October 2006
Preheating Sensitization of a TATB Composition Part one: Chemical Evolution Belmas, Robert; Bry, Alain; David, Claire Propellants, Explosives, Pyrotechnics, Vol. 29, Issue 5 https://doi.org/10.1002/prep.200400059	journal	October 2004
Paracyanogen reexamined Maya, Leon Journal of Polymer Science Part A: Polymer Chemistry, Vol. 31, Issue 10 https://doi.org/10.1002/pola.1993.080311020	journal	September 1993
Analysis of degradation products in thermally treated TATB Coffee, Keith R.; Panasci‐Nott, Adele F.; Olivas, Jason A. Propellants, Explosives, Pyrotechnics https://doi.org/10.1002/prep.202300176	journal	December 2023

Similar Records

Analysis of degradation products in thermally treated TATB

Journal Article · 2023 · Propellants, Explosives, Pyrotechnics · OSTI ID:2282433

Coffee, Keith R.; Panasci‐Nott, Adele F.; Olivas, Jason A.; +5 more

1,3,5-Trichloro-2,4,6-Trinitrobenzene: The Elusive Impurity Standard

Journal Article · 2021 · Propellants, Explosives, Pyrotechnics · OSTI ID:1768554

Kelly, Kristin Michelle; Brown, Geoffrey Wayne

Trace Compound Analysis in TATB by Liquid Chromatography coupled with Spectroscopic and Spectrometric Detection

Journal Article · 2022 · Propellants, Explosives, Pyrotechnics · OSTI ID:1860935

Coffee, Keith R.; Panasci‐Nott, Adele F.; Stewart, Benjamin J.; +3 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
42 ENGINEERING
47 OTHER INSTRUMENTATION
TATB
thermal decomposition
chemical kinetics
cookoff modeling

Title: Towards a heat- and mass-balanced kinetic model of TATB decomposition

Citation Formats

References (43)

Similar Records

Related Subjects