Structural Parameters of Branched Polymers: Incorporation of the 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 Gellespie’s algorithm. Of particular interest is the effect of the branched point density (BPD) on the relevant structural parameters. As an application, for randomly hyperbranched polymers formed by AB₂ type of monomers, the average maximum span length, average length of subchains, BPD distribution, and the mean-square radius of gyration are calculated. It is shown that the BPD 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.