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

ABSTRACT: Impact sensitivity engineering of high-energy molecular crystals requires accurate predictive models. For this purpose, the promising multi-phonon based approach is selected, assessing a bit more its strengths and weaknesses. Presently used with high-quality phonon calculations of 22 molecular crystals, using a physics-based criterion to determine the phonon bath extent, the resulting intrinsic shock sensitivity index (SSI) is compared to the most common marker of impact sensitivity, h ₅₀, as determined from drop-weight impact tests. Selecting a data subset from experiments performed under very similar conditions (2.5 kg hammer with grit and 30-40 mg samples), the model can predict h ₅₀ values for mono-molecular crystals with very good accuracy, includin

SUBMITTER: Bidault X 

PROVIDER: S-EPMC9623615 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature