Promotion of H2O2 on ammonia borane combustion: A reactive molecular dynamics simulation

Y Yu and J Jiang and XL Zeng and XH Ju, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 105, 959-968 (2025).

DOI: 10.1016/j.ijhydene.2025.01.403

Exploring green hypergolic fuel ignited with hydrogen peroxide (H2O2) allows novel propulsion systems to replace traditional combinations of toxic propellants or energetic materials. The effects of H2O2 on the ignition and combustion of ammonia borane (NH3BH3, AB) are investigated at different molar ratios of Oxidizer to Fuel (O/F = 0, 1.0, 1.5, 2.5, and 3.5, denoted as R-0, R-1.0, R-1.5, R-2.5, and R-3.5, respectively) and heating rates. The initial combustion pathway of AB in the hybrid system is studied by reactive force field molecular dynamics (ReaxFF-MD) simulation, and the product distribution is obtained. The simulation results show that the production of H-2 decreases, and the final yield of boric acid (H3BO3) and ammonium metaborate (NH4BO2) increases when H2O2 is added. With increasing H2O2 concentration, the percentage of H-2 from AB source decreases from 84% to 25%. In the combustion simulation, the adiabatic flame temperature of the H2O2/AB hybrid increases with the increase of the O/F ratio. At the optimum O/F ratio of 2.5, the lowest ignition temperature and shorter ignition delay time are observed in the system. When the O/F ratio exceeds 1.0, the numbers of oligomers of BNHx in the systems reduce significantly. In R-2.5 system, the agglomeration of boron-nitrogen clusters is suppressed through the introduction of the appropriate amount of H2O2. In general, the introduction of H2O2 promotes the ignition of AB fuel as well as fuller and faster combustion with a shorter ignition delay period.

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