DFT Study: Investigation of TATB Derivatives as a Candidate of Energetic Materials

Abstract

The explosive substances are chemically reactive materials that, when heated or shocked (impact, compression, and friction), produce a great deal of gas and intense heat. They are extensively employed in both industrial and military applications. They must first be conceptually explored before beginning the experimental studies for the development of their properties because the infrastructure and other requirements for experimental investigations are not frequently readily available. In this study the structurally modified 2,4,6-triamino-1,3,5-trinitrobenzen (TATB) molecules were investigated as a candidate of energetic materials via DFT (with B3LYP/6-31G (d,p) basis set). In order to achieve this purpose, theoretically formed molecules were optimized, and after that, ballistic parameters, including detonation pressure (P) and detonation velocity (D), were examined by using Kamlet-Jacobs equations. According to the obtained data, it was found that the molecular alterations mentioned can reduce the sensitivity of TATB's.