Reactive Molecular Dynamics Model of Thermal Decomposition in Polymers: 1. Poly(methyl methacrylate).
Reactive Molecular Dynamics Model of Thermal
Decomposition in Polymers: 1. Poly(methyl methacrylate).
Stoliarov, S. I.; Westmoreland, P. R.; Nyden, M. R.;
Forney, G. P.
Polymer, Vol. 44, No. 3, 883-894, 2003.
thermal decomposition; polymers; polymethyl methacrylate
The theory and implementation of reactive molecular
dynamics (RMD) are presented. The capabilities of RMD
and its potential use as a tool for investigating the
mechanisms of thermal transformations in materials are
demonstrated by presenting results from simulations of
the thermal degradation of poly(methyl methacrylate)
(PMMA). While it is known that depolymerization must be
the major decomposition channel for PMMA, there are
unanswered questions about the nature of the initiation
reaction and the relative reactivities of the tertiary
and primary radicals formed in the degradation process.
The results of our RMD simulations, performed directly
in the condensed phase, are consistent with available
experimental information. They also provide new insights
into the mechanism of the thermally induced conversion
of this polymer into its constituent monomers.