Mathematical modeling provides an effective approach for designing polymers with tailored microstructural and mechanical properties, offering robust tools to simulate and control the polymerization processes. Within this framework, Monte Carlo (MC) and instantaneous distribution (ID) are prominent methods for predicting a polymer microstructure. One industrially relevant polymer is poly(acrylamide-co-acrylic acid) with applications in drag reduction and thickening agents. In the present work, we compare dynamic MC and ID models using the free-radical copolymerization of acrylamide (AM) and acrylic acid (AA) as a case study, under isothermal and adiabatic batch conditions, considering both nonionized and fully ionized AA. Both methods predict monomer conversion and chain length distributions, with MC also mapping intramolecular comonomer sequences. The comparison shows similar simulation runtimes for ID and MC in the isothermal and adiabatic scenarios. MC and ID have similar graphical results and can help polymer reaction engineers design copolymers and predict their molecular properties.
Silva et al. (Thu,) studied this question.