Simulation of the equilibrium constant effect on the kinetics and average properties of polystyrene obtained by ATRP

Roniérik P. Vieira Andréia Ossig Janaína M. Perez Vinícius G. Grassi Cesar L. Petzhold Augusto Peres João M. Costa Liliane M. F. Lona About the authors

This article uses simulations to study the atom transfer radical polymerization by analyzing the behavior of the chemical species ("living", "dormant" and "dead" polymers). For this, a mathematical model has been developed using the method of moments, and experimental data from styrene polymerization, obtained from literature, were used to validate the model. From this point, the concentration profiles of all species were obtained, and later on, they were used to obtain the average properties of polymers (Mn and PDI). The properties were evaluated at different values of equilibrium constant (Keq) and it was found that values around 10-7 and 10-9 provide a better control in the structure of polymers. Therefore, this study is a starting point for selecting the optimal catalytic system, binders and initiators. In addition, the modeling technique presented as a useful tool, being very effective on the analysis of ATRP processes.

ATRP; equilibrium constant; controlled polymerization; kinetic simulation

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