Mathematical Modeling of ARGET Copolymerization of Styrene and Acrylonitrile. I: Experimental Validation

FORTUNATTI, C.; SARMORIA, C.; BRANDOLIN, A.; ASTEASUAIN, M.

Bahia Blanca

Conferencia; ICPR Americas 2020; 2020

Universidad Nacional del Sur

A precise control on the molecular structure is required to enhance thedevelopment of innovative polymers. Reversible Deactivation Radical Polymerization (RDRP) techniques allow to synthesize advanced molecular structureswithout stringent purity conditions, which improves their potential for industrialmanufacturing. In particular, the RDRP variant Activators ReGenerated by Electron Transfer ? Atom Transfer Radical Polymerization (ARGET-ATRP) presentsadditional advantages, such as requiring very low concentration of transitionmetal catalyst. This reduces significantly the need of post reaction removal ofresidual catalyst and consequently the polymer purification cost. In addition,ARGET-ATRP tolerates a limited amount of air in the reaction environment.In order to enhance the cost-performance ratio it is important to optimize theproduction process. Mathematical modeling is a powerful tool, extensively usedto improve production time and process control. Part I and Part II of this workpresent a very detailed mathematical model of ARGET-ATRP copolymerizationof styrene and acrylonitrile (SAN). Part I is devoted to the estimation of the kinetic parameters of the model. A good agreement between model and experimental data is achieved. Part II describes in detail the modeling of the bivariatemolecular weight distribution-copolymer composition distribution of the copolymer, as well as the overall molecular weight distribution and copolymer composition distribution, using parallel computing and an efficient programming language.