Evaluating the impact sensitivity of energetic materials using inelastic neutron scattering and low frequency THz-Raman spectroscopies

New methods that are suitable for the rapid screening of energetic materials (EMs) impact sensitivity are needed for the high-throughput discovery of EMs. We here demonstrate a proof-of-concept experimental vibrational spectroscopy (inelastic neutron scattering spectroscopy and low-frequency THz-Raman spectroscopy) study that has promise in this regard. Specifically, we show that a modified version of the vibrational up-pumping model can be applied to experimental vibrational spectroscopy data, to provide a screening tool to rank the impact sensitivities of EMs. We demonstrate the potential of this method on a preliminary set of energetic materials – CL-20, HMX, FOX-7, NTO, and TATB – with our findings indicating that portable spectroscopic probes could become suitable for the contactless and non-destructive evaluation of miligram quantities of energetic materials, expediting the design and discovery of new energetic materials. We expect such analyses could become useful for ensuring novel EMs are safe to handle before performing larger scale sensitivity tests.