Adding kinetics and hydrodynamics to the CHEETAH thermochemical code

L.E., Howard

doi:10.2172/488808

Cited by 4 publications

(1 citation statement)

References 9 publications

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“…The theoretical values of the VOD, P cj , and ΔH det were determined via theoretical calculations performed using the computer code CHEETAH (ver. 8.0). − …”

Section: Resultsmentioning

confidence: 98%

Study of Physicochemical and Explosive Properties of a 2,4,6-Trinitrotoluene/Aniline Cocrystal Solvate

Fondren

Unruh

et al. 2019

Crystal Growth & Design

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In the development of crystal engineering and supramolecular chemistry, cocrystallization has been used as a way to develop novel explosives with tailored properties. We present a novel cocrystal solvate composed of 2,4,6trinitrotoluene (TNT) and aniline that exhibits unique physicochemical and explosive properties. X-ray diffraction studies reveal the crystallographic structure to contain TNT and aniline in a 1:1 molecular ratio. The crystals themselves exhibit a vibrant, ruby red color that likely results due to a charge-transfer interaction between the overlapping π-orbitals of the aromatic rings. The most notable evidence for a chargetransfer complex is the appearance of a broad absorbance peak in the visible region which is not present in the spectrum of either pure component. Comparisons of the cocrystal solvate to that of pure TNT are conducted to determine thermodynamic and kinetic parameters using both experimental and theoretical techniques. The desolvation of aniline from the cocrystal solvate was also investigated using both in situ powder X-ray diffraction and atomic force microscopy measurements to monitor changes in the crystal structure and surface topography, respectively.

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“…The theoretical values of the VOD, P cj , and ΔH det were determined via theoretical calculations performed using the computer code CHEETAH (ver. 8.0). − …”

Section: Resultsmentioning

confidence: 98%

Study of Physicochemical and Explosive Properties of a 2,4,6-Trinitrotoluene/Aniline Cocrystal Solvate

Fondren

Unruh

et al. 2019

Crystal Growth & Design

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Numerical modeling of charge diameter effect on detonation properties of emulsion explosives using Wood-Kirkwood detonation model

Tumara

Sućeska

Dobrilović

et al. 2022

Journal of Energetic Materials

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Shock Initiation and Propagation of Detonation in ANFO

et al. 2023

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The ammonium nitrate (AN) and fuel oil (FO) mixture known as ANFO is a typical representative of non-ideal explosives. In contrast to ideal explosives, the detonation behavior of ANFO exhibits a strong dependence on charge diameter, existence, and properties of confinement, with a large failure diameter and long distance required to establish steady-state detonation. In this study shock initiation and propagation of detonation in ANFO were studied experimentally by determining the detonation velocity at different distances from the initiation point, as well as by numerical modeling using AUTODYN hydrodynamics code and a Wood–Kirkwood detonation model incorporated into EXPLO5 thermochemical code. The run-to-steady-state detonation velocity distance was determined as a function of charge diameter, booster charge mass, and confinement. It was demonstrated that a Lee–Tarver ignition and growth reactive flow model with properly calibrated rate constants was capable of correctly ascertaining experimentally observed shock initiation behavior and propagation of detonation in ANFO, as well as the effects of charge diameter, booster mass, and confinement.

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Adding kinetics and hydrodynamics to the CHEETAH thermochemical code

Abstract: L a w r e n c e L i v e r m o r e N a t i o n a l L a b o r a t o r y This is an informal report intended primarily for internal or limited external distribution. The opinions and conclusions stated are those of the author and may or may not be those of the Laboratory.

Cited by 4 publications

References 9 publications

Study of Physicochemical and Explosive Properties of a 2,4,6-Trinitrotoluene/Aniline Cocrystal Solvate

Study of Physicochemical and Explosive Properties of a 2,4,6-Trinitrotoluene/Aniline Cocrystal Solvate

Numerical modeling of charge diameter effect on detonation properties of emulsion explosives using Wood-Kirkwood detonation model

Shock Initiation and Propagation of Detonation in ANFO

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