Can a shock-induced phonon up-pumping model relate to impact sensitivity of molecular crystals, polymorphs and cocrystals?

RSC Advances, Год журнала: 2022, Номер 12(48), С. 31282 - 31292

Опубликована: Янв. 1, 2022

The model predicts impact sensitivity of mono-molecular crystals with 90% accuracy on a log-scale, the ability to discriminate polymorphs, but it does not transfer well cocrystals.

Язык: Английский

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3-Phonon Scattering Pathways for Vibrational Energy Transfer in Crystalline RDX

The Journal of Physical Chemistry A, Год журнала: 2021, Номер 125(35), С. 7723 - 7734

Опубликована: Авг. 2, 2021

A long-held belief is that shock energy induces initiation of an energetic material through indirect up-pumping mechanism involving phonon scattering doorway modes. In this paper, a 3-phonon theoretical analysis in RDX presented involves both direct and pathways where the transfer dominates. The calculation considers individual modes which are then analyzed bands. Scattering handled up to third order term Hamiltonian based on Fermi's Golden Rule. On average, with frequencies 90 cm-1 scatter quickly redistribute all This stimulation occurs rapidly, within 0.16 ps, distortions NN bonds. Modes from 1839 further up-pump bond distortion route 5.6 ps. highest frequency have lowest contribution due their lower participation phonon-phonon scattering. stimulated directly by estimated account for 52 89\% total various distorting

Язык: Английский

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John N. Sherwood: Studies of Energetic Materials

Crystal Growth & Design, Год журнала: 2023, Номер 23(8), С. 6161 - 6171

Опубликована: Июль 3, 2023

Studies on the physicomechanical properties of commonly used energetic materials (EMs) that were pursued by group led Professor John Sherwood are reviewed in this paper. The studies ranged from growth high quality single crystals and characterization their defect dislocation structures, mechanical testing, through to study polymorphism EM fundamental aspects crystallization processes general. work performed definition good conditions for all EMs studied full structure, slip systems, hardness cyclotrimethylene trinitramine (RDX) pentaerythritol tetranitrate (PETN). Partial structures cyclotetramethylene tetranitramine (HMX) 2,4,6-trinitrotoluene (TNT) was also achieved. Additionally, crystal polymorph information defined, allowing a deeper understanding structure TNT. In addition general review, some thoughts given as possible future routes further could suitably utilize complementary nature established modern techniques.

Язык: Английский

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High-pressure structural studies and pressure-induced sensitisation of 3,4,5-trinitro-1H-pyrazole

Physical Chemistry Chemical Physics, Год журнала: 2023, Номер 25(46), С. 31646 - 31654

Опубликована: Янв. 1, 2023

Herein we report the first high-pressure study of energetic material 3,4,5-trinitro-1 H -pyrazole (3,4,5-TNP) using neutron powder diffraction and single-crystal X-ray diffraction.

Язык: Английский

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Tuning energetic properties through co-crystallisation – a high-pressure experimental and computational study of nitrotriazolone : 4,4’-bipyridine.

Physical Chemistry Chemical Physics, Год журнала: 2024, Номер 26(23), С. 16859 - 16870

Опубликована: Янв. 1, 2024

A highly piezochromic co-crystal of the energetic molecule NTO with bipyridine. Colour change attributed to direct compresion crystal lattice. No phase transition observed between 0–8 GPa. Impact sensitivity reduced compared NTO.

Язык: Английский

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