Quantification of Impact Sensitivity Based on Solid-State Derived Criteria

The Journal of Physical Chemistry. a
Sergey V Bondarchuk

Abstract

An attempt was made to develop a general description of impact sensitivity. For this purpose a set of 24 well-known, as well as recently synthesized, C-H-N-O-Cl explosives covering the wide range of impact sensitivity ( h50 = 9-320 cm) was studied using first-principles calculations at different external pressures. To quantify impact sensitivity, a theoretical approach was developed based on the solid-state derived criteria, which include triggering pressure, average number of electrons per atom, crystal morphology, energy content and melting temperature. These criteria follow from the theoretical consideration of the crystal compression caused by an impact event. Apart of the compression, the influence of crystal habit shapes and energy content are also discussed. The main idea is in the electron flow probability from valence to conduction bands in a solid. To support the developed theoretical background, the corresponding numerical illustration is presented in the paper. The obtained empirical correlation exhibits a significant regression coefficient ( R2 = 0.83). Furthermore, the found criteria have complementary character. When using them individually, the correlation becomes poor or even vanishes. Thus, a sensitive to impa...Continue Reading

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Citations

Nov 16, 2018·Physical Chemistry Chemical Physics : PCCP·Adam A L MichalchukCarole A Morrison
Oct 28, 2019·Physical Chemistry Chemical Physics : PCCP·Chuli SunYugui Yao
Jan 7, 2021·Physical Chemistry Chemical Physics : PCCP·Sergey V Bondarchuk
Feb 17, 2021·The Journal of Chemical Physics·Adam A L MichalchukCarole A Morrison

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