Applications of molecular dynamics to the study of thermal degradation in aromatic polymers. I: Polystyrene

Abstract

Abstract 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 atactic polystyrene.