Molecular Dynamics Simulations of the Thermal Degradation of Nano-Confined Polypropylene.
Molecular Dynamics Simulations of the Thermal
Degradation of Nano-Confined Polypropylene.
(801 K)
Nyden, M. R.; Gilman, J. W.
Materials Today, Vol. 1, No. 4, 12-14, December 1998 AND
Computational and Theoretical Polymer Science, Vol. 7,
No. 3/4, 191-198, 1997,
Keywords:
polypropylene; thermal degradation; computer simulation;
nanocomposites; thermal stability
Abstract:
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.
