Design of new energetic materials based on derivatives of 1,3,5-trinitrobenzenes: A theoretical and computational prediction of detonation properties, blast impulse and combustion parameters.

This paper reports the design of some of the new ionic based high energy materials derived from the anion of picric acid (2,4,6-trinitrobenzene-1-ol), styphnic acid (2,4,6-trinitrobenzene-1,3-diol) and 2,4,6-trinitrophloroglucinol (2,4,6-trinitrobenzene-1,3,5-triol) and cation derived from the key synthon molecules such as 5-trifluoromethyl-1-tetrazole, 5-dinitromethyl-1-tetrazole and 5-azido-1-tetrazole-1-carbonitrile. The detonation properties of these newly proposed compounds are predicted by using software such as EXPLO-5, EXTEC and LOTUSES and Keshvarz method. Moreover, other explosive parameters such as density, gurney velocity, and oxygen balance and decomposition products of the newly designed molecules have also been predicted and reported for the first time in this manuscript. The predicted detonation parameters of some of the newly designed compounds exhibit higher velocity of detonation (VOD) and detonation pressure in comparison to other well-known benchmark explosives such as 2,4,6-trinitrotoluene (TNT) and 1,3,5-trinitro-1,3,5-triazinane (RDX). Further, the peak over pressure (POP) and the blast impulse parameters of the newly designed compounds are predicted by using Shock physics explicit eulerian dynamics (SPEED) software, and the same is reported for the first time in this work. The work also reports the theoretical prediction of impact and electrostatic spark sensitivity parameters for the newly designed molecules. The ballistic performance parameters of the newly designed ionic energetic materials are also predicted by incorporating them into model composite rocket propellant formulations. The predicted ballistic parameters indicate that the proposed materials may find an application in the propellant formulation as an energetic additive.