A molecular simulation study to the effect of T313 bonding agent and crystal defects on the performance of ammonium perchlorate oxidizer

The effects of crystal defects and boron fluoride triethanolamine complex (T313) bonding agent on the thermal stability and interfacial properties of Ammonium perchlorate (AP) has been investigated by using the reactive molecular dynamics simulations. Based on the optimized ReaxFF force field parameters applicable to the AP system, the simulated thermal decomposition temperature and initial reaction path are consistent with experimental results. Molecular confinement effects such as grain boundaries, dislocations, and crack tips can form the potential activation centers and reduce the thermal decomposition temperature of AP crystals, which causes the first peak of AP thermal decomposition. Surface effect on the thermal stability of AP crystal is small but reduces the probability of NH 4 + and NH 3 oxidation. Owing to more hydrogen bonds, T313 can markedly increase the thermal decomposition temperature of AP. The synergistic effect of T313 bonding agent and hydroxyl-terminated polybutadiene (HTPB) binder improves the AP interfacial performance since the mixture of T313 and HTPB not only has strong matrix strength, but also has a strong polar effect and hydrogen bonding effect, resulting in excellent resistance to interfacial delamination. • Optimized reactive force field parameters applicable to the AP system. • Molecular confinement effects in AP crystals form potential activation centers. • T313 covering AP surface forms more hydrogen bonds. • Synergistic effect of T313 and HTPB to improve interface performance.