Minimizing Harmful Emissions from Common Explosives

The intention of this molecular modeling chemistry project was to minimize harmful emissions from the common explosives trinitrotoluene (TNT) and composition-4 (C4). The explosives were modeled in Spartan, a molecular modeling software that allows for a variety of molecular calculations. Exothermic activation energy calculations were completed to understand initial energies required in the explosions and visualize how those energies fluctuate when certain groups of the molecule are modified. After decreasing activation energies to an amount that still allows for the reaction to occur, molecule structure was analyzed. The balance of harmful products was observed.