Terahertz spectral investigation of temperature induced polymorphic transformation of 2,2dinitroethylene-1,1-diamine

Abstract

The dynamic process of polymorphic transformations provides deep insights into the understanding of both the performance of explosives and its packing sensitivity. While terahertz spectroscopy is a sensitive tool that can be used to characterize its intermolecular forces. In this paper, terahertz time-domain spectroscopy (THz-TDS) is employed to investigate the polymorphic transformations of the explosive 2,2dinitroethylene-1,1-diamine (FOX-7) under a heating process. Solid-state density functional theory (DFT) uncovers the physical mechanisms that contribute to the polymorphic transformation. This is achieved by assessing the calculated spectra relative to the actual spectra from experiment. The results suggest that the THz spectral features that arise represent a redistribution of the intermolecular forces during the polymorphic transformations. This research will assist the understanding of the evolving properties of FOX-7, under external stimuli, which is vital knowledge for an explosive substance that can combust or detonate.