Kinetic Monte Carlo model with extensive cyclization for inorganic/organic copolymerization

We describe a kinetic Monte Carlo model for copolymer structure development from organoalkoxysilanes. Strong polymerization nonidealities dictate that such a technique be used. Capillary gas chromatography and silicon NMR data illustrate the prevalence of cyclic species and the need for the described model. While maintaining consistency with previously reported nonidealities and features of alkoxysilane polymerization, the model also accommodates extensive cyclization. The model permits not only isolated rings but also polycyclic and cage-like species to form. A simplified application of the model (with isolated three-membered rings) predicts a bond conversion at gelation closer to the experimental value for tetraethoxysilane than previous models.