On the Kinetics of Controlled/“Living” Radical Polymerizations Using Monte Carlo Method

In the current study, the kinetics of controlled/“living” radical polymerization behavior in terms of monomer consumption, molecular weight, molecular weight distribution, and persistent radical concentration was investigated. To study the kinetics of controlled/“living” radical polymerization, a stochastic method on the basis of Monte Carlo was employed. According to the results obtained, the variation of ln([M]0/[M]) as a function of time is nearly linear, which characterizes first order kinetics of the reaction. It is also deduced that increasing the initial concentration of initiator results in higher ln([M]0/[M]) values. In addition, molecular weight of the polymer chains increases linearly with reaction conversion or time. Furthermore, molecular weight distribution of the macromolecules produced narrows as the reaction proceeds. Moreover, according to the simulation results, there is an increase or accumulation in the concentration of persistent radicals as the reaction proceeds. Finally, contrary to classic radical polymerizations, the equilibrium reaction between active and dormant species is the most CPU extensive part of the program, which leads to longer simulation time in controlled/“living” radical polymerization.

کلیدواژه ها:

Controlled/“living” Radical Polymerization ، ATRP ، Kinetics ، Monte Carlo Simulation