10.6084/m9.figshare.7773935.v1 Zongcheng Miao Zongcheng Miao Faan Li Faan Li Yi Luan Yi Luan THEORETICAL STUDIES ON TRIACETONETRIPEROXIDE (TATP) DERIVATIVES TO IMPROVE THEIR PERFORMANCE SciELO journals 2019 TATP density functional theory (DFT) detonation performance sensitivities 2019-02-27 02:50:17 Dataset https://scielo.figshare.com/articles/dataset/THEORETICAL_STUDIES_ON_TRIACETONETRIPEROXIDE_TATP_DERIVATIVES_TO_IMPROVE_THEIR_PERFORMANCE/7773935 <div><p>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.</p></div>