Applications of Molecular Dynamics to the Study of Thermal Degradation in Aromatic Polymers. Part 1. Polystyrene.
Applications of Molecular Dynamics to the Study of
Thermal Degradation in Aromatic Polymers. Part 1.
Nyden, M. R.; Coley, T. R.; Mumby, S.
Polymer Engineering and Science, Vol. 37, No. 9,
1496-1500, September 1997.
Sponsor:Federal Aviation Administration, Washington, DC
polystyrene; thermal degradation; computer simulation
This paper reports recent progress in the development of
a generic molecular dynamics model that accounts for the
major chemical reactions involved in the thermal
degradation of polymers. The strategy employed in the
design of the most recent version of this model was to
interface our code for performing reactive dynamics on
simple vinyl polymers with a commercial molecular
dynamics package (Discover 95). The expanded range of
applicability of the integrated model is illustrated by
applying it to the study of thermal degradation in