Molecular modeling of polymer flammability: application to the design of flame-resistant polyethylene

Molecular dynamic simulations of the thermal degradation of polyethylene were used to identify factors which might be effective in reducing polymer flammability by promoting the formation of a residual char. Computer movies of the calculated trajectories indicate that cross-linked polymers, such as those obtained from exposure of polyethylene to ionizing radiation, will undergo further cross-linking when burned, eventually forming a high molecular weight, thermally stable char. This prediction was confirmed in flammability tests of y-ray-irradiated polyethylene.