%0 journal article
%@ 0888-5885
%A Kandelhard, F.,Georgopanos, P.

%D 2021
%J Industrial & Engineering Chemistry Research
%N 30
%P 11373-11384 
%R doi:10.1021/acs.iecr.1c01319
%T Predici as a Polymer Engineers’ Tool for the Synthesis of Polymers via Anionic Polymerization
%U https://doi.org/10.1021/acs.iecr.1c01319
30 
%X In this study, the potential of a combined reaction kinetics model and a heat transfer model for the process development and scale-up of polystyrene synthesis via anionic polymerization, which is later extended to copolymerization with isoprene, is presented. In an innovative way, the program Predici was utilized to describe the requirements needed in the modeling of polymerization in a larger scale. This model combines the precise description of the polymerization reaction kinetics and the prediction of macromolecular properties offered by the program Predici with a heat transfer model to predict safety-relevant parameters such as the temperature and pressure profiles of the reaction system. In this way, it enables the precise investigation of interactions between process parameters and product properties as well as opens the path to optimal process control. Furthermore, changes associated with the scale-up of the process were studied using the model. The developed model was successfully applied to all of these tasks and could be used for fast screening in the development of polymer synthesis.