THEORETICAL STUDIES ON TRIACETONETRIPEROXIDE (TATP) DERIVATIVES TO IMPROVE THEIR PERFORMANCE

Density functional theory (DFT) methods are used to study on TATP derivatives at DFT-B3LYP/6-311++G (d, p) level to improve TATP’s performance. The derivatives are 3,6,9-trimethyl-3,6,9-tris(trifluoromethyl)-1,2,4,5,7,8-hexaoxonane (TATP3F), 3,6,9-trimethyl-3,6,9-tris(nitromethyl)-1,2,4,5,7,8-hexaoxonane (TATPNO2) and (3,6,9-trimethyl-1,2,4,5,7,8-hexaoxonane-3,6,9-triyl)trimethanamine (TATPNH2). Stability and detonation performance of TATP derivatives were investigated. Detonation performance was estimated using density, heat of formation and EXPLO 5 software. Stability was evaluated by geometrical geometry and electronic structure. The simulation results reveal that TATPNO2 has a best oxygen balance, detonation performance (Q=5424 kJ kg-1, P=23.7 Gpa, D=7699 m s-1) and insensitivity. Since TATPNO2 is more excellent than TATP and traditional explosive TNT in detonation performance, it is a candidate of novel high energy density materials.