Yu. Lee et al., Off-lattice Monte Carlo simulation of hyperbranched polymers, 1 - Polycondensation of AB(2) type monomers, MACROMOL TH, 9(4), 2000, pp. 188-195
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.