Monte-Carlo modeling of degradation of polymer networks

Abstract

The degradation of polymer networks was studied by using Monte-Carlo simulations. The graph-like, nearly regular network of three-functional units was first randomly generated and then degraded by splitting bonds at random. The effect of the substitution degree of units on the composition of the system, at various stages of degrdation, was of particular interest. The substitution effect was modified by changing elementary rate constants by which the bond between units of given substitution degree underwent scission. A rapid change of molecular parameters describing the system, such as the averages of polymerization degree, gel content etc., was observed at a certain stage of network degradation. This gel–sol transition occurred at different extents of reaction depending on the values of elementary rate constants.