Thermal Decomposition Mechanism of 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane Accelerated by Nano-Aluminum Hydride (AlH₃): ReaxFF-Lg Molecular Dynamics Simulation.

ABSTRACT: ReaxFF-low-gradient reactive force field with CHONAl parameters is used to simulate thermal decomposition of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) and AlH₃ composite. Perfect AlH₃ and surface-passivated AlH₃ particles were constructed to mix with HMX. The simulation results indicate HMX is adsorbed on the surface of particles to form O-Al and N-Al bonds. The decomposition of HMX and AlH₃ composite is an exothermic reaction without energy barrier, but the decomposition of pure HMX needs to overcome the energy barrier of 133.57 kcal/mol. Active nano-AlH₃ causes HMX to decompose rapidly at low temperature, and the primary decomposition pathway is the rupture of N-O and C-N bonds. Adiabatic simulation shows that the energy release a

SUBMITTER: Zhao Y 

PROVIDER: S-EPMC7495736 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature