Mr. Nyden et al., APPLICATIONS OF MOLECULAR-DYNAMICS TO THE STUDY OF THERMAL-DEGRADATION IN AROMATIC POLYMERS .1. POLYSTYRENE, Polymer engineering and science, 37(9), 1997, pp. 1496-1500
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.