Molecular Dynamics Modeling of Polymer Flammability

Abstract

AbstractMolecular dynamic simulations were used to identify factors which promote char formation during the thermal degradation of polymers. Computer movies based on these simulations, indicate that cross-linked model polymers tend to undergo further cross-linking when burned, eventually forming a high molecular weight, thermally stable char. This prediction was confirmed by char yield measurements made on γ and e - irradiated polyethylene and chemically cross-linked poly(methyl methacrylate).