trimethanamine (TATPNH 2). 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 TATPNO 2 has a best oxygen balance, detonation performance (Q=5424 kJ kg −1 , P=23.7 Gpa, D=7699 m s −1) and insensitivity. Since TATPNO 2 is more excellent than TATP and traditional explosive TNT in detonation performance, it is a candidate of novel high energy density materials.
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