Issue 15, 2023

Impact sensitivities of energetic materials derived from easy-to-compute ab initio rate constants

Abstract

New procedures to estimate the impact sensitivity of energetic materials are derived from an earlier semiempirical model correlating the drop weight impact height h50 to the rate constant k for the propagation of the decomposition process, assumed to be the limiting step. The new models are obtained by removing step by step the empiricism in the evaluation of k. We end up with a full ab initio expression for this constant in terms of theoretical activation energies and prefactors. The resulting model casts doubt on a previously introduced assumption regarding the temperature at the reaction front. Moreover, it questions possible interpretations of semiempirical estimates. A systematic comparison against alternative methods shows that although somewhat less accurate than its earlier semiempirical version, this ab initio model shows a predictive value similar to heavily parameterized approaches. The results imply that the decomposition kinetics accounts for at least 50% of the variation in the logarithms of drop height data.

Graphical abstract: Impact sensitivities of energetic materials derived from easy-to-compute ab initio rate constants

Supplementary files

Article information

Article type
Paper
Submitted
08 Dec 2022
Accepted
18 Mar 2023
First published
28 Mar 2023

Phys. Chem. Chem. Phys., 2023,25, 10550-10560

Impact sensitivities of energetic materials derived from easy-to-compute ab initio rate constants

R. Claveau, J. Glorian and D. Mathieu, Phys. Chem. Chem. Phys., 2023, 25, 10550 DOI: 10.1039/D2CP05742E

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