Molecular Modeling of Polymer Flammability: Application to the Design of Flame-Resistant Polyethylene.
Molecular Modeling of Polymer Flammability: Application
to the Design of Flame-Resistant Polyethylene.
Nyden, M. R.; Forney, G. P.; Brown, J. E.
Macromolecules, Vol. 25, No. 6, 1658-1666, 1992.
polyethylenes; flammability; thermal degradation; char;
crosslinking; molecular weight; simulation; validation;
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