Theoretical prediction of detonation performance and stability for energetic polydinitroaminoprismanes

Density functional theory simulations were performed to calculate the heats of formation in the gas state [HOF(g)] and in the solid state [HOF(s)], detonation performance and stability of twelve polydinitroaminoprismanes. Our results show that C2 has the best detonation properties of all the molecules, the detonation velocity is 9.56 km s^-1 and the detonation pressure is 41.88 GPa, and detonation properties of C2, C3, D1, D2, and D3 are better than those of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX). The stability of all the molecules was investigated by analyzing the energy gaps, bond dissociation energies, and characteristic heights of the molecules. The results show that the N-NO₂ bonds of all the molecules are trigger bonds during the thermolysis initiation process, and seven molecules (A, B1-B3 and C1-C3) are less sensitive than 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazatetracyclo[5.5.0.0.0]dodecane (CL-20). The results of this study may provide basic information for the further study of this kind of compounds and molecular design of novel energetic materials.