D-Optimality in Model-Based Experimental Designs: Applications in NMRP of Styrene

Model-based D-optimal design of experiments is applied to the nitroxide-mediated radical polymerization (NMRP) of polystyrene. Recent studies of this system (in terms of both experimental work and model development) have led to the development of a refined (detailed) mechanistic model and a substantially reduced model. Both the fully mechanistic model and the reduced model are validated by comparing model predictions with experimental data. The D-optimal designs (formulated using models of different complexity) are compared to each other, and contrasted with work done previously regarding the Bayesian design of experiments applied to the same system, in addition to comparisons with an anti-correlation criterion.