Optimal operating policies for synthesizing tailor made gradient copolymers

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

Computer Aided Chemical Engineering

Elsevier B.V.

Año: 2015 vol. 37 p. 803 - 808

1570-7946

In this work, a detailed mathematical model of the TEMPO mediated copolymerization of S and MMA is used to analyze the most common experimental strategies employed to produce gradient copolymers as applied to these monomers. The model is able to predict average molecular properties as well as the full bivariate molecular weight distribution (MWD) of the copolymer. Typical experimental policies reported in the literature are simulated in order to determine the exact composition profile that results from them. Optimal operating policies necessary to produce different specific gradient structures are also obtained by solving optimization problems. The results show that comprehensive mathematical modeling can aid in finding appropriate operating policies. In this way, the simulation can be regarded as a valuable tool in the design of novel materials with pre-specified characteristics.