Off-lattice Monte Carlo simulation of hyperbranched polymers, 1 - Polycondensation of AB(2) type monomers

The polycondensation of hyperbranched polymers, based on AB(2) type monomer s, was simulated using an off-lattice Monte Carlo method in order to invest igate the polymerization kinetics;and microstructures:of hyperbranched poly mers. The effects of temperature and; activation energy of reaction-on the conversion rate seem: qualitatively acceptable, indicating that our simulat ion model properly describes the polymerization reaction of hyperbranched p olymers. Number average degree of polymerization and polydispersity index w ere calculated as a function of conversion and compared with Flory's expect ation. Fractions-Of dendritic linear and terminal-unit were also determined from simulation and compared with theoretical predictions. As the hyperbra nched. polymer grows, it is observed that the molecular-shape chan,res from a regular fan-shape structure to an edge-curled up structure.