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Molecular dynamics (MD) simulations were carried out to study the effects of some key factors on the enhancement of flame retardancy of the PVAc/ATP nanocomposite. As a result, the obvious improved flame retardancy was attributed mainly to the increased dispersion of Mg ions in the PVAc matrix due to the stronger interaction between PVAc and ATP and partially to the combustion temperature of PVAc released by the escaped H2O originating from the ATP dopant. Hence, the ATP ore as a predicted additive is viewed as a prospective candidate to be applied in future organic materials to obtain better flame-retardant properties. Moreover, in our simulations, the temperature can induce a significant impact on the interaction of the PVAc/ATP nanocomposite, in which the prominent combination between PVAc and ATP could be greatly promoted at 350 K.

Simulation Investigation on Flame Retardancy of the PVAc/ATP Nanocomposite