Halogenated PETN derivatives: interplay between physical and chemical factors in explosive sensitivity

Lease, Nicholas; Spielvogel, Kyle D; Davis, Jack V.; Tisdale, Jeremy T; Klamborowski, Lisa M; Cawkwell, Marc; Manner, Virginia W.

doi:10.1039/d3sc01627g

Cited by 5 publications

(1 citation statement)

References 61 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Pyrazole and triazole are both excellent energetic structural units that have attracted widespread attention from researchers due to their abundant modifiable sites, high enthalpy of formation, and ease of synthesis. − Moreover, many energetic compounds derived from the connection of pyrazole and triazole exhibit excellent detonation performance and good stability. − For instance, Nie et al reported the pyrazole–triazole energetic compound processes a decomposition temperature ( T d ) of 331 °C and a detonation velocity ( D ) of 9075 m s –1 . Subsequently, Cheng et al developed two zwitterionic energetic materials containing a pyrazole–triazole backbone with the energy equivalent to Nie’s work, but the decomposition temperature sharply decreased to 202 °C.…”

Section: Introductionmentioning

confidence: 99%

Novel Heat-Resistant Energetic Compounds Based on the Pyrazole–Triazole Backbone with Functional Groups

Zhang,

et al. 2024

Crystal Growth & Design

View full text Add to dashboard Cite

Developing heat-resistant explosives with excellent comprehensive performance is currently a significant challenge. Herein, a series of new heat-resistant energetic compounds based on pyrazole and triazole were designed and synthesized. Their structures were characterized by nuclear magnetic resonance (NMR), Fourier transform infrared spectroscopy (FT-IR), elemental analysis (EA), and mass spectrometry (MS), and the four ion salts were also confirmed by single-crystal X-ray diffraction. In light of the crystal data, theoretical calculations including the Hirshfeld surfaces, the two-dimensional (2D) fingerprint, and the interaction region indicator were used to explain the relationship between their structure, stability, and safety by studying intermolecular hydrogen bonding and stacking methods. Their thermal behavior and detonation performance have also been systematically studied. NBDAT and its salts exhibit density ranging from 1.772 to 1.901 g cm −3 and detonation velocity and detonation pressure between 8234 and 8812 m s −1 and 27.0 and 31.4 GPa, respectively. Among them, the neutral NBDAT has an excellent comprehensive performance with a density of 1.851 g cm −3 , a decomposition temperature of 354.5 °C, superior detonation performances of D = 8812 m s −1 , P = 30.5 GPa, and low sensitivity of IS = 40 J, FS = 360 N, making it a promising candidate to replace 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) and hexanitrostilbene (HNS) as heat-resistant explosives.

show abstract

Section: Introductionmentioning

confidence: 99%

Novel Heat-Resistant Energetic Compounds Based on the Pyrazole–Triazole Backbone with Functional Groups

Zhang,

et al. 2024

Crystal Growth & Design

View full text Add to dashboard Cite

show abstract

A semi-empirical parameter predicting the sensitivity of energetic materials from external pressure

Bai,

Zeng,

Jiang

et al. 2024

Chemical Engineering Journal

View full text Add to dashboard Cite

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

Manner,

Cawkwell,

Spielvogel

et al. 2024

J. Am. Chem. Soc.

View full text Add to dashboard Cite

We present a new integrated experimental and modeling effort that assesses the intrinsic sensitivity of energetic materials based on their reaction rates. The High Explosive Initiation Time (HEIT) experiment has been developed to provide a rapid assessment of the high-temperature reaction kinetics for the chemical decomposition of explosive materials. This effort is supported theoretically by quantum molecular dynamics (QMD) simulations that depict how different explosives can have vastly different adiabatic induction times at the same temperature. In this work, the ranking of explosive initiation properties between the HEIT experiment and QMD simulations is identical for six different energetic materials, even though they contain a variety of functional groups. We have also determined that the Arrhenius kinetics obtained by QMD simulations for homogeneous explosions connect remarkably well with those obtained from much longer duration one-dimensional time-to-explosion (ODTX) measurements. Kinetic Monte Carlo simulations have been developed to model the coupled heat transport and chemistry of the HEIT experiment to explicitly connect the experimental results with the Arrhenius rates for homogeneous explosions. These results confirm that ignition in the HEIT experiment is heterogeneous, where reactions start at the needle wall and propagate inward at a rate controlled by the thermal diffusivity and energy release. Overall, this work provides the first cohesive experimental and first-principles modeling effort to assess reaction kinetics of explosive chemical decomposition in the subshock regime and will be useful in predictive models needed for safety assessments.

show abstract

Halogenated PETN derivatives: interplay between physical and chemical factors in explosive sensitivity

Abstract: Determining the factors that influence and can help predict energetic material sensitivity has long been a challenge in the explosives community. Decades of literature reports identify a multitude of factors...

Cited by 5 publications

References 61 publications

Novel Heat-Resistant Energetic Compounds Based on the Pyrazole–Triazole Backbone with Functional Groups

Novel Heat-Resistant Energetic Compounds Based on the Pyrazole–Triazole Backbone with Functional Groups

A semi-empirical parameter predicting the sensitivity of energetic materials from external pressure

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

Contact Info

Product

Resources

About