Development of a Molecular Dynamics Model of Thermal Reactivity in Polymers.
Development of a Molecular Dynamics Model of Thermal
Reactivity in Polymers.
Nyden, M. R.
BCC Conference on Flame Retardancy, 9th Annual.
Proceedings. June 1-3, 1998, Stamford, CT, 1-22 pp,
dynamics; polypropylene; unimolecular reactions
Thermal reactivity is an important consideration that
impacts the way polymers and the materials that are made
from them are processed and used. This realization has
provided motivation for the development of a predictive
model that can simulate the chemical behavior of large
molecules at high temperatures. The research conducted
in this laboratory has focused on the application of
molecular modeling techniques to identify factors that
affect the condensed phase thermal degradation chemistry
of polymers in ways that result in a reduction in their
flammability. This effort has culminated in the
development of a novel computer program, hereafter
called MD_REACT, based on molecular dynamics (MD). The
feature that distinguished MD_REACT from other MD codes
is that it allows for the formation of new bonds from
free radical fragments that are generated when bonds in
the polymer break and, thereby, accounts for the
chemical reactions that play a major role in the thermal
degradation process. The purpose of this paper is to
provide an overview of the progress we have made in the
development of an integrated model that possesses the
capability to model thermal degradation in a wide range