IJMS, Vol. 24, Pages 2701: The Influence of Constraints on Gelation in a Controlling/Living Copolymerization Process (International Journal of Molecular Sciences)

We developed a simple model of the copolymerization process in the formation of crosslinked macromolecular systems. A living copolymerization was carried out for free chains, in bulk and in a slit, as well as for grafted chains in a slit. In addition, polymer 2D brushes were placed in a slit with initiator molecules attached to one of the confining walls. Coarse-grained chains were embedded in the vertices of a face-centered cubic lattice with the excluded volume interactions. The simulations of the copolymerization processes were performed using the Dynamic Lattice Liquid algorithm, a version of the Monte Carlo method. The influence of the initial initiator to cross-linker ratio, slit width and grafting on the polymerization and on the gelation was examined. It was also shown that the influence of a confining slit was rather small, while the grafting of chains affected the location of the gel pint significantly.