Monte Carlo simulation of maleic anhydride grafting onto polypropylene: a two-phase approach

Abstract

This work presents a novel Monte Carlo (MC) model for grafting maleic anhydride (MAH) onto polypropylene (PP) through a reactive extrusion process. Unlike previous models, this approach accurately captures the heterogeneous nature of the PP/MAH mixture by incorporating mass transfer reactions without relying on limiting scenarios. The model provides detailed insights into the evolution of process variables and graft topography. Key predictions of the model include average molecular weights, degree of grafting, molecular weight distributions, time evolution of reacting species, and detailed chain structures. Model parameters are fitted to experimental data covering a wide range of operating conditions using global optimization techniques combined with genetic algorithms. By addressing the limitations of earlier models, this MC model offers a more comprehensive understanding of the complex grafting process. The results enhance the comprehension of MAH grafting onto PP, with implications for tailoring polymer properties and optimizing reactive extrusion processes.