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Title: The Application of Global Kinetic Models to HMX Beta-Delta Transition and Cookoff Processes

Abstract

The reduction of the number of reactions in kinetic models for both the HMX beta-delta phase transition and thermal cookoff provides an attractive alternative to traditional multi-stage kinetic models due to reduced calibration effort requirements. In this study, we use the LLNL code ALE3D to provide calibrated kinetic parameters for a two-reaction bidirectional beta-delta HMX phase transition model based on Sandia Instrumented Thermal Ignition (SITI) and Scaled Thermal Explosion (STEX) temperature history curves, and a Prout-Tompkins cookoff model based on One-Dimensional Time to Explosion (ODTX) data. Results show that the two-reaction bidirectional beta-delta transition model presented here agrees as well with STEX and SITI temperature history curves as a reversible four-reaction Arrhenius model, yet requires an order of magnitude less computational effort. In addition, a single-reaction Prout-Tompkins model calibrated to ODTX data provides better agreement with ODTX data than a traditional multi-step Arrhenius model, and can contain up to 90% less chemistry-limited time steps for low-temperature ODTX simulations. Manual calibration methods for the Prout-Tompkins kinetics provide much better agreement with ODTX experimental data than parameters derived from Differential Scanning Calorimetry (DSC) measurements at atmospheric pressure. The predicted surface temperature at explosion for STEX cookoff simulations is a weak function ofmore » the cookoff model used, and a reduction of up to 15% of chemistry-limited time steps can be achieved by neglecting the beta-delta transition for this type of simulation. Finally, the inclusion of the beta-delta transition model in the overall kinetics model can affect the predicted time to explosion by 1% for the traditional multi-step Arrhenius approach, while up to 11% using a Prout-Tompkins cookoff model.« less

Authors:
; ;
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
902276
Report Number(s):
UCRL-JRNL-226711
TRN: US200717%%229
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry B, vol. 111, N/A, February 9, 2007, pp. 1575-1584
Additional Journal Information:
Journal Volume: 111
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATMOSPHERIC PRESSURE; CALIBRATION; CALORIMETRY; EXPLOSIONS; IGNITION; KINETICS; LAWRENCE LIVERMORE NATIONAL LABORATORY; SIMULATION

Citation Formats

Wemhoff, A P, Burnham, A K, and Nichols, III, A L. The Application of Global Kinetic Models to HMX Beta-Delta Transition and Cookoff Processes. United States: N. p., 2006. Web.
Wemhoff, A P, Burnham, A K, & Nichols, III, A L. The Application of Global Kinetic Models to HMX Beta-Delta Transition and Cookoff Processes. United States.
Wemhoff, A P, Burnham, A K, and Nichols, III, A L. 2006. "The Application of Global Kinetic Models to HMX Beta-Delta Transition and Cookoff Processes". United States. https://www.osti.gov/servlets/purl/902276.
@article{osti_902276,
title = {The Application of Global Kinetic Models to HMX Beta-Delta Transition and Cookoff Processes},
author = {Wemhoff, A P and Burnham, A K and Nichols, III, A L},
abstractNote = {The reduction of the number of reactions in kinetic models for both the HMX beta-delta phase transition and thermal cookoff provides an attractive alternative to traditional multi-stage kinetic models due to reduced calibration effort requirements. In this study, we use the LLNL code ALE3D to provide calibrated kinetic parameters for a two-reaction bidirectional beta-delta HMX phase transition model based on Sandia Instrumented Thermal Ignition (SITI) and Scaled Thermal Explosion (STEX) temperature history curves, and a Prout-Tompkins cookoff model based on One-Dimensional Time to Explosion (ODTX) data. Results show that the two-reaction bidirectional beta-delta transition model presented here agrees as well with STEX and SITI temperature history curves as a reversible four-reaction Arrhenius model, yet requires an order of magnitude less computational effort. In addition, a single-reaction Prout-Tompkins model calibrated to ODTX data provides better agreement with ODTX data than a traditional multi-step Arrhenius model, and can contain up to 90% less chemistry-limited time steps for low-temperature ODTX simulations. Manual calibration methods for the Prout-Tompkins kinetics provide much better agreement with ODTX experimental data than parameters derived from Differential Scanning Calorimetry (DSC) measurements at atmospheric pressure. The predicted surface temperature at explosion for STEX cookoff simulations is a weak function of the cookoff model used, and a reduction of up to 15% of chemistry-limited time steps can be achieved by neglecting the beta-delta transition for this type of simulation. Finally, the inclusion of the beta-delta transition model in the overall kinetics model can affect the predicted time to explosion by 1% for the traditional multi-step Arrhenius approach, while up to 11% using a Prout-Tompkins cookoff model.},
doi = {},
url = {https://www.osti.gov/biblio/902276}, journal = {Journal of Physical Chemistry B, vol. 111, N/A, February 9, 2007, pp. 1575-1584},
number = ,
volume = 111,
place = {United States},
year = {Thu Dec 07 00:00:00 EST 2006},
month = {Thu Dec 07 00:00:00 EST 2006}
}