Modeling of Functional Group Distribution in Copolymerization: A Comparison of Deterministic and Stochastic Approaches

The distribution of functional groups in polymer chains produced in radical copolymerization by starved-feed semibatch operation is simulated using three different methodologies. Even under perfect control of the overall copolymer composition, a significant fraction of the polymer chains produced contain no functionality. A deterministic model is formulated to separately track the homopolymer chains that are produced without the desired functionality, a Monte Carlo (MC) model is written to represent the system, and a hybrid deterministic/MC approach is taken using new capabilities within the software package PREDICI. The advantages and disadvantages of each approach are discussed.