Molecular dynamics simulations of the thermal degradation of nano-confined polypropylene

Molecular dynamics simulations of the thermal degradation of polymer nanocomposites were performed in an attempt to explain the reduction in the flammability of these materials, as compared to the pure polymer, that has been observed in experimental measurements. The relative thermal stabilities of a series of polypropylene/graphite layered nanocomposites were assessed by comparing the rates of mass loss from model polymers as a function of the distance of separation between the graphite sheets. The effect of the interactions with the graphite was separated from the effect of nano-confinement of the polymer by comparing the results obtained from simulations where the nonbonding interactions between the polymer and the graphite were turned on to the corresponding values obtained when these interactions were turned off. (C) 1998 Elsevier Science Ltd. All rights reserved.