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Development of a Molecular Dynamics Model of Thermal Reactivity in Polymers.

pdf icon Development of a Molecular Dynamics Model of Thermal Reactivity in Polymers. (1808 K)
Nyden, M. R.

BCC Conference on Flame Retardancy, 9th Annual. Proceedings. June 1-3, 1998, Stamford, CT, 1-22 pp, 1998.


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 of polymers.