Structural Parameters of Branched Polymers: Incorporation of Kinetic Monte Carlo Simulation with Adjacency Matrix^†

We present an incorporation of the kinetic Monte Carlo (kMC) simulation with the adjacency matrix (AM) method to investigate structural parameters of randomly branched polymers. The AMs of branched polymers are obtained by the growth generation model, which is employed in the kMC simulation based on Gillespie’s algorithm. Of particular interest is the effect of the branched units on the relevant structural parameters. As an application in randomly hyperbranched polymers formed by \textAB_2 type of monomers, average maximum span length, average length of sub-chains, number distribution of branched units, and mean-square radius of gyration are calculated. It is shown that the branched units can give rise to a significant effect on these physical quantities, whereby such a structure-property relationship can be employed to optimize reaction conditions and implement material designs.