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

FORTUNATTI, CECILIA; SARMORIA, CLAUDIA; BRANDOLIN, ADRIANA; ASTEASUAIN, MARIANO

Bahía Blanca

Congreso; International Conference of Production Research Americas 2020 (ICPR-Americas 2020); 2020

Comité organizador

A precise control on the molecular structure is required to enhance the develop-ment of innovative polymers. Reversible Deactivation Radical Polymerization (RDRP) techniques allow to synthesize advanced molecular structures without stringent purity conditions, which improves their potential for industrial manufac-turing. In particular, the RDRP variant Activators ReGenerated by Electron Transfer ? Atom Transfer Radical Polymerization (ARGET-ATRP) presents ad-ditional advantages, such as requiring very low concentration of transition metal catalyst. This reduces significantly the need of post reaction removal of residual 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 the production process. Mathematical modeling is a powerful tool, extensively used to improve production time and process control. Part I and Part II of this work present a very detailed mathematical model of ARGET-ATRP copolymerization of styrene and acrylonitrile (SAN). Part I is devoted to the estimation of the kinet-ic parameters of the model. A good agreement between model and experimental data is achieved. Part II describes in detail the modeling of the bivariate molecular weight distribution-copolymer composition distribution of the copolymer, as well as the overall molecular weight distribution and copolymer composition distribu-tion, using parallel computing and an efficient programming language.