Modeling of the
Activators Regenerated by Electron
Transfer Copolymerization of Styrene-Acrylonitrile with Prediction
of the Bivariate Molecular Weight DistributionCopolymer Composition
Distribution Using Parallel Computing and Probability Generating Functions
A mathematical
model of the activators regenerated by electron
transfer atom transfer radical polymerization copolymerization of
styrene-acrylonitrile (SAN) is developed for the first time that calculates
the bivariate molecular weight distribution (MWD)-copolymer composition
distribution (CCD) of the copolymer. In addition, the model calculates
the overall MWD, the overall CCD, average molecular weights and composition,
and conversion. The model is implemented in the open-source programming
language Julia, a high-level language designed for scientific computing,
which is easy to use and that performs very fast calculations. The
probability generating function technique is used to process the infinite
population balances of the system. The mathematical model, composed
of a very large system of equations, is solved by applying parallel
computing to speed up its execution. In this way, the distributions
of polymer properties are calculated in a very efficient manner. The
evolution of the joint MWD–CCD and other molecular properties
along the reaction path is analyzed under different operating conditions.
The model allows obtaining very detailed insights into the copolymer
microstructure during the polymerization reaction.