dynamic simulation of batch polymerization reactor and sensitivity analysis of styrene homopolymerization

In this work, dynamic simulations of a batch reactor in the process of styrene homopolymerization in a xylene solution initiated with two types of peroxide initiators, monofunctional and bifunctional, was carried out. The monofunctional peroxide initiator has wide industrial applications, while the bifunctional initiator in preliminary studies has shown some advantages, such as the production of polymers with homogeneous structure along with achieving high or even complete conversion of monomers. Additionally, the reaction time can be significantly reduced with no modification of the reactor system. Computer simulation was performed using ChemCAD software for simulation of the chemical process and its integrated modules CC-Polymer developed exclusively for the analysis and design of radical and step polymerization processes. This software package based on the previously developed very complex kinetic models predicts the basic structural properties of polymers such as molar mass and its distribution (dispersity), which directly determines the quality and use of the final product. Dependencies of monomer conversion and structural characteristics of the polymers on the polymerization time obtained by computer simulation were compared with the experimental data. The satisfactory tendencies and a relatively good agreement were accomplished regarding the end of polymerization for most of the examined conditions. Additionally, a sensitivity study for homopolymeric system initiated with diperoxide initiator was performed. The effects of monomer concentration, initiator concentration, temperature and reaction time on the rate of polymerization (monomer conversion) and the main structural properties of polymers were examined.