Monte Carlo simulation on kinetic behavior of one-pot hyperbranched polymerization based on AA*+CB2

Monte Carlo simulation was applied to investigate the kinetic behavior of AA*+CB2 system. The algorithm consisted of two procedures to simulate the in-situ synthesis of AB(2)-like intermediate and the subsequent polymerization, respectively. In order to improve the accuracy of the prediction, the mobility distinction between different scale molecules in polymerization was taken into account by relating the reaction rate constants to the collision possibility of each pair of species. The feed ratio of initial monomers and the activity difference between the two functional groups within AA* were studied systematically to catch the essential features of the reaction. Simulation results have revealed that the achievable maximum conversion primarily depends on the extent of the reactivity difference between A and A*-groups, and it is suggested that A*-group should be at least 10 times more active than A-group to achieve high number-average degree of polymerization