APPLICATIONS OF MOLECULAR-DYNAMICS TO THE STUDY OF THERMAL-DEGRADATION IN AROMATIC POLYMERS .1. POLYSTYRENE

This paper reports recent progress in the development of a generic mol ecular dynamics model that accounts for the major chemical reactions i nvolved in the thermal degradation of polymers. The strategy employed in the design of the most recent version of this model was to interfac e our code for performing reactive dynamics on simple vinyl polymers w ith a commercial molecular dynamics package (Discover 95). The expande d range of applicability of the integrated model is illustrated by app lying it to the study of thermal degradation in atactic polystyrene.