The present work presents combustion simulations of hydroxyl-terminated liquid polybutadiene loaded with ammonium perchlorate and aluminum, using Chemkin software and the “Plug Flow” type reactor. These materials are widely used in solid composite propellant formulations. Through this study, the effect of parameters of axial velocity, equivalence ratio, pressure and temperature during the firing of the propellant were discussed. The objective of this work was to discuss how to define the best parameter value based on the obtained results, and thus generate optimized formulations.

The combustion process of triethylaluminum is investigated by means of reactive molecular dynamics simulations using the ReaxFF force field. The behavior of the system in five different temperatures ranging from 2000-4000 K was evaluated. As a pyrophoric material, TEA reacts also with water, generating gaseous hydrogen, whose content increases with the system temperature. Rapid water formation and O2 depletion were observed and, using Arrhenius equation, the preexponential factor and activation energy were found to be 9.67E+09 s-1 and 1.242 kJ mol-1, respectively. The results obtained are in accordance to the expected for pyrophoric materials and the simulation in question can help elucidating and analyzing the complex reaction mechanism of TEA combustion.

Prediction of chemical explosions parameters is an important step for blast tests for civil and military applications. Applying computational chemistry and experimental results, this paper presents the decay rate of pressure in air from the epicenter of 2.70 kg of PBX-Plastic bonded explosive detonation to the distance of 2.0 meters. Pressure in the epicenter was calculated using reactive molecular dynamics simulations and the incident pressure at 1.3; 1.6 and 2.0 meters were measured with piezoelectric pressure sensors. The explosive for the full-scale test were non-confined in a cylindrical shape. Results of simulation and recorded values were consolidated and the rate of pressure decay was verified by statistic regression. Good agreement was verified between computational and experimental pressures data. This research can help designers to prepare protection devices in test areas, storages of explosives or important buildings for military proposes.