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An Integrated Experimental and Modeling Approach for Assessing High-Temperature Decomposition Kinetics of Explosives.

Virginia W Manner1, Marc J Cawkwell2, Kyle D Spielvogel1

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|September 11, 2024
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Summary
This summary is machine-generated.

This study integrates experiments and quantum molecular dynamics simulations to rapidly assess energetic material sensitivity. Results show identical initiation property rankings, enabling better predictive models for explosive safety.

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Area of Science:

  • Materials Science
  • Chemical Engineering
  • Computational Chemistry

Background:

  • Assessing the intrinsic sensitivity of energetic materials is crucial for safety.
  • Existing methods for evaluating reaction kinetics can be time-consuming.
  • Understanding high-temperature decomposition kinetics is key to predicting material behavior.

Purpose of the Study:

  • To develop an integrated experimental and modeling approach for assessing energetic material sensitivity.
  • To rapidly evaluate high-temperature reaction kinetics of explosive chemical decomposition.
  • To connect first-principles simulations with experimental measurements for predictive modeling.

Main Methods:

  • High Explosive Initiation Time (HEIT) experiment for rapid kinetic assessment.
  • Quantum Molecular Dynamics (QMD) simulations to determine adiabatic induction times.
  • Kinetic Monte Carlo (KMC) simulations to model coupled heat transport and chemistry.

Main Results:

  • Identical ranking of initiation properties between HEIT experiments and QMD simulations for six diverse energetic materials.
  • QMD-derived Arrhenius kinetics for homogeneous explosions correlate well with one-dimensional time-to-explosion (ODTX) measurements.
  • HEIT ignition was confirmed to be heterogeneous, initiated at the needle wall and propagating inward.

Conclusions:

  • This work establishes a cohesive experimental and first-principles modeling framework for evaluating reaction kinetics in the subshock regime.
  • The findings provide a foundation for improved predictive models essential for the safety assessment of energetic materials.
  • The integrated approach offers a rapid and reliable method for characterizing explosive material sensitivity.