Numerical simulation of atom transfer radical polymerization of styrene by moment and population balance models

The mathematical models were used to predict the conversion, molecular weights, and polydispersity in atom transfer radical polymerization (ATRP) of styrene with mono- and bi-functional initiators. The moment and population balance models can predict monomer conversion, averaged-number molecular weight which increased linearly and narrow polydispersity index of synthesized polystyrene. The modeling calculating results were in good agreement with the experimental results. Comparison of the results of these two methods with the experimental data showed that the accuracy of population balance method for prediction of polymer polydispersity index in low conversions is more than the moment method. In addition, the new numerical simulation basis of population balance model can predict the full molecular weight distribution of the polystyrene in all the reaction time.