Estimation of Kinetic Parameters of ATRP Polymerization from MWD Experimental Data Using the PGF Technique

C.FORTUNATTI; V. HANAZUMI; C. VITALE; A. CIOLINO; M. ASTEASUAIN

Encuentro; 2016 AIChE Annual Meeting; 2016

In this work we present a comprehensive mathematical model of the ATRP reaction able to predict average molecular properties as well as the full MWD. Average properties are predicted using the well-known method of moments. The MWD is modeled using the probability generating function (pgf) technique. This technique has great potential for parameter estimation from the MWD data using optimization-based procedures, since it allows a fast model execution and therefore a quick objective function evaluation.[7, 8] By means of this approach, activation, deactivation, propagation and termination kinetic constants of the ATRP of styrene (St) were estimated from experimental data of MWD. The experimental set up involved the synthesis of polystyrene at 105ºC in solution of toluene using CuBr as the transition metal catalyst and hexamethyl-tris(2-aminoethyl)amine (Me6TREN) as ligand and ethyl 2-bromo iso-butyrate (EBriB) as radical initiator. Our results show that the predicted MWD has very good agreement with the experimental data.