Topology evolution in polymer modification

A recent numerical method has opened new opportunities in multidimensional population balance modeling. Here, this method is applied to a full three-dimensional population balance model (PBM) describing branching topology evolution driven by chain end to backbone coupling. This process is typical for polymer modification reactions, e.g., in polyethylene, where initially linear polymer chains undergo hydrogen abstraction, and subsequent branching or scission. Topologies are distinguished by chain ends, number of branches, and number of reactive ends. The resulting time dependent trivariate distribution is utilized to extract various distributive properties of the polymer. The results exhibit excellent agreement with data from Monte Carlo simulations.