Synthesis of poly(2,4,6-trinitrophenyl acetal acrylate) as a new energetic binder and calculation of its heat of formation: A theoretical and experimental study

摘要

In recent years, acrylate binders have been widely used in PBX production. High loading of explosives and processability are the prominent features of these binders that researchers are trying to improve the energetic properties of these binders. In this research, a novel energetic binder of poly (2,4,6-trinitrophenylacetal acrylate) (PATNP) was synthesized through acetalization reaction Poly(glycerol monoacrylate) with 2,4,6-trinitrophenyl acetaldehyde in the presence of p-toluene sulfonic acid (PTSA) as the catalyst. The polymer structure was confirmed using H-1 NMR and FT-IR. Thermal analysis obtained from the TGA curve of polymer shows that the addition of TNT derivatives significantly changes the thermal decomposition processes. In the TGA curve of PATNP, two main weight losses have been observed with a decomposition percentage of 38 and 37%. The glass transition temperatures (T-g) of poly(glycerol monoacrylate) and PATNP were measured by DSC, and their Tg were obtained at -51 degrees C and -43 degrees C, respectively. The heat of formation (HOF) and the HOMO-LUMO gap of PATNP was calculated using DFT computational method and compared with HTPB, AHTPB, and GAP binders. The HOF of PATNP for the monomer and dimer was obtained as 70.67 and 263.26 J/g, respectively. The HOMOLUMO gap for TNPA and PATNP was calculated at 3.7296 and 4.152 eV, respectively. The obtained energetic polymer can have a potential application as the binder of PBXs.