Modeling of the Bivariate Molecular Weight Distribution-Copolymer Composition Distribution in RAFT Copolymerization using Probability Generating Functions

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

COMPUTATIONAL MATERIALS SCIENCE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2017 vol. 136 p. 280 - 296

0927-0256

In this work, we develop a mathematical model of a RAFT copolymerization process able to predict average molecular properties as well as the full bivariate molecular weight distribution - copolymer composition distribution (MWD-CCD) of the copolymer. This model takes into account the three main kinetic theories proposed in the literature. The bivariate MWD-CCD is obtained by means of the 2D probability generating function (pgf) technique. This modeling technique can be used without any simplifying assumptions or a priori knowledge of the distribution shape. The results highlight the advantages of simulation as a powerful tool to get insight in the relationship between operating conditions and molecular structure.