Stochastic Modeling of the Grafting Process of Maleic Anhydride onto Polypropylene. A Study of the Influence of the Kinetic Steps

ROMERO PIETRAFESA, TOMÁS; BRANDOLIN, ADRIANA; SARMORIA, CLAUDIA; ASTEASUAIN, MARIANO

Buenos Aires

Congreso; 11th World Congress of Chemical Engineering; 2023

Asociación Argentina de Ingeniería Química

The grafting of maleic anhydride onto polypropylene using a peroxide initiator was investigated through a comprehensive Monte Carlo model. The study aimed to consider a detailed kinetic mechanism that included chain transfer to polymer, homopolymerization, and several copolymer reactions. The relative importance of these reactions was evaluated through a sensitivity analysis that identified homopolymerization, β-scission, chain grafting, and termination by disproportionation as the most significant kinetic steps. The kinetic constants of these reactions were adjusted to fit experimental data using the Surface Response Method. The model predicts average molecular weights, degree of grafting, molecular weight distribution, and grafting distribution. The model simulations also provided insightful information regarding the effects of initial reactant concentrations and reaction time on the molecular properties of the grafted polymer.