Premium
Carboxyl Terminated Polymer Chain Extension Using a Bisoxazoline Coupling Agent: Monte Carlo Simulation
Author(s) -
Yan LiTang,
Xu Jun,
Qian ZhenYu,
Guo BaoHua,
Xie XuMing
Publication year - 2005
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.200500044
Subject(s) - oxazoline , extender , monte carlo method , coupling (piping) , polymer , chemistry , chain (unit) , kinetic energy , kinetics , group (periodic table) , thermodynamics , analytical chemistry (journal) , polymer chemistry , materials science , chromatography , physics , organic chemistry , mathematics , composite material , statistics , quantum mechanics , astronomy , polyurethane , catalysis
Summary: The kinetics of the chain extension reaction of a carboxyl‐terminated polymer using a bisoxazoline coupling agent was simulated by the Monte Carlo method based on the master equation. The effects of temperature and stepwise addition of the chain extender was examined. A comparison between simulated results and those calculated by an amended kinetic model was made. The results show that the highest coupling efficiency and the highest $\overline M _{\rm n}$ can be obtained when the initial concentrations of carboxyl and oxazoline groups are equal, which is in good agreement with the experiments. It is found that a higher reaction temperature could lead to a bigger coupling efficiency, a higher $\overline M _{\rm n}$ and narrower MWDs. The stepwise addition of the chain extender can only postpone the chain extension reaction, but cannot affect the final coupling efficiency and the MWDs when the concentration of the oxazoline group is lower than that of the carboxyl group. However, stepwise addition of the chain extender favors bigger coupling efficiency and narrower MWDs when the concentration of the oxazoline group exceeds that of the carboxyl group.The relationship among three group of polymers, r and ratios of k 2 to k 1 . The dots are the data simulated by MC and solid lines are relative data calculated by the kinetic model.