| 초록 |
A kinetic Monte Carlo model is developed to simulate the free-radical copolymerization of two types of monomers. The model used in this study considers the Harwood Bootstrap effect, i.e., the significant difference in monomer mixture composition between inside and outside of the globular state of growing macroradical. The Harwood Bootstrap effect is expected due to the changes of local environment of the growing macroradical itself. The results show that the copolymer compositions at low conversion agree well with the copolymerization dynamics predicted by the classical kinetic theory of free-radical copolymerization, while the copolymer compositions at high conversion deviate from the classical kinetic theory as is generally observed in experimental study. We also investigate the effects of reactivity ratio and monomer feed ratio on the statistical characteristics of the growing copolymer such as its composition and sequence distribution. |
