Integrating thermal analysis experiment and molecular dynamics simulation to investigate the suppression mechanism of Perovskite-based suppressants in polyethylene dust deflagrations

Polyethylene (PE) dust presents a severe deflagration hazard due to its high flammability, prompting the urgent need for novel suppressants with multi-mechanistic synergistic effects. This study selects a perovskite-structured material, zinc hydroxystannate (ZHS), and evaluates its suppression potential in polymer dust deflagrations using a macro–micro coupled method that integrates thermal analysis with reactive molecular dynamics. Experimental results show that ZHS exhibits excellent endothermic decomposition ability (22 % reduction in heat absorption) and water vapor cooling performance (47 % reduction in total heat release). The metal-oxidation barrier layer formed by its high-temperature decomposition significantly improves the thermal stability of materials, which delays the maximum decomposition temperature of PE to 421.67 °C and improves the carbon residual rate to 38.1 %. Molecular simulations reveal that the oxygen vacancies of ZHS facilitate oxygen adsorption and consumption. Its Zn/Sn-based reactive intermediates effectively interrupt radical chain reactions through C 2 H 4 complexation (C 2 H 4  + Zn 2+ → ·C 2 H 4 Zn) and ·OH/·O high-reactive radicals capture (SnO + O 2 → ·SnO 3 , etc.). These mechanisms collectively reduce the generation of C 2 H 4 and CO by 23.6 % and 70 %, respectively. Compared to conventional physical suppressants, ZHS demonstrates an efficient dual-element synergistic suppression capability. The findings validate the suppression potential of ZHS and provide a promising strategy for the application of perovskite-based suppressants in polymer dust deflagration prevention.