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Inhibition mechanisms of Si/B/P-modified melamine cyanurate on aluminum dust explosions
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DOI：10.1016/j.combustflame.2026.115038.png)
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Abstract
En 中文
In this study, the inhibitory performance toward aluminum (Al) dust explosions, along with the atomistic mechanisms, were systematically elucidated through thermal analysis, dust explosion experiments, as well as ReaxFF simulations and kinetic modeling. To enhance the suppression efficiency of conventional MCA inhibitors in dust explosions, a hydrogen-bond network regulation strategy was proposed to develop silicon, boron, and phosphorus-modified MCA inhibitors (Si-MCA, B-MCA, and P-MCA). The modified inhibitors significantly increased the activation energy (Ea) of Al rapid oxidation, with P-MCA exhibiting the most pronounced effect and raising Ea by 41.5%. Complete suppression of Al dust explosion was achieved at concentrations of approximately 800, 600, and 550 g/m3 for Si-MCA, B-MCA, and P-MCA, respectively. Compared with pristine MCA, the inhibition efficiency was improved by approximately 20.0% and 26.7% for B-MCA and P-MCA, respectively. ReaxFF simulations revealed that the hydrogen-bonding effect in MCA promotes its preferential adsorption onto the Al particle surface in the flame front, thereby inhibiting oxygen adsorption and restricting the diffusion of Al atoms in the core region. Kinetic analysis further indicated that the modifications facilitate the earlier evolution of N-containing species and the formation of chain-terminating radicals, e.g., BO, HOPO2, and POx. Collectively, efficient inhibition is achieved through the synergistic effects of pyrolysis and combustion suppression, occupation of surface reactive sites, and gas-phase flame radical quenching, with phosphorus-modification showing superior overall performance in terms of dosage reduction and inhibition enhancement. These findings provide theoretical guidance for the rational design and mechanistic optimization of high-performance dust explosion inhibitors.
Keywords:
Aluminum dust explosion
Inhibition mechanism
Modified melamine cyanurate
Hydrogen-bond network
ReaxFF simulation
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