Traditional munitions compounds such as TNT (2,4,6-trinitromethylbenzene) and RDX (1,3,5-hexahydro-1,3,5-trinitro-1,3,5-triazine) are sensitive to external stimuli such as high temperature and pressure and henceforth have high risk factor for accidental detonation. To reduce the risk of spontaneous explosion, new type of compounds known as insensitive munitions compounds such as NTO (3-nitro-1,2,4-triazol-5-one), NQ (nitroguanidine), and DNAN (2,4-dinitroanisole) are currently under various stages of development. Silica (SiO2) is major component of earth's crust and found in form of quartz, or sand and major component of arid soils. To understand fate of munitions compounds in the arid environment we have investigated adsorption of the munitions compounds onto the silica substrate using density functional approach.

Adsorption of some munitions compounds on silica surfaces: A density functional theory investigation

255th National Meeting (2018)

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