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>