Simulation Study on Cocrystal Modification of AP based on Materials Studio Software

Inhalt:
In order to improve the thermal decomposition performance of ammonium perchlorate (AP) in solid propellants, based on the eutectic idea, the TNT/AP cocrystal was formed by combining trinitrotoluene (TNT), a high-energy and without moisture absorption nitramine oxidant, with AP at the molecular level. The surface electrostatic potential between TNT and AP molecules was calculated by Materials Studio simulation software. According to the principle of hydrogen bond formation, the most stable dimer spatial configuration was screened out with the lowest energy principle, and the most possible spatial group structure was predicted. The simulation of X-ray diffraction proved that the configuration formed a new crystal structure, which verified the formation of eutectic.