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Molecular Modeling of Polymer Flammability: Application to the Design of Flame-Resistant Polyethylene.


pdf icon Molecular Modeling of Polymer Flammability: Application to the Design of Flame-Resistant Polyethylene. (4220 K)
Nyden, M. R.; Forney, G. P.; Brown, J. E.

Macromolecules, Vol. 25, No. 6, 1658-1666, 1992.

Keywords:

polyethylenes; flammability; thermal degradation; char; crosslinking; molecular weight; simulation; validation; ionizing radiation

Abstract:

Molecular dyanmic simulations of the thermal degradation of polyethylene were used to idenfity 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 corss-linked polymers, such as those obtained from exposure of polyethylene to ionizing radiation, will undergo further corss-linking when burned, eventually forming a high molecular weight, thermally stable char. This prediction was confirmed in flammability tests of gamma-ray-irradiated polyethylene.