A Molecular Understanding of the Flame Retardant Mechanism of Zinc Stannate/Polypropylene Composites via ReaxFF Simulations

As an important new flame retardant, zinc stannate (ZS) shows wide application prospects due to its many advantages. However, the retardant mechanism of composites made with polymer combined ZS is still unclear. In particular, there a lack molecular level description micro-scale mechanism. The combustion through simulation technology has become research paradigm in field fire, which can provide insights for development materials. This work studied consistent polypropylene (PP) and using reactive force dynamics (ReaxFF MD) simulations. A incorporating Sn/Zn/C/H/O components ZS/PP reactions was developed. Twenty different were analyzed their at various temperatures. To investigate retarding composites, evolutions reactants, products, reaction intermediates scale collected. It revealed that temperature controlled degree oxidation by regulating consumption oxygen during PP cracking. An increased reduced rate overall consumption. component exceeded 56%, increased. Evolutions carbon-containing products combustions PP/ZS analyzed. small carbon-based fragments more likely be produced low contents high These results are beneficial design as