Abstract
Polyurethanes (PU) are widely used in mattresses, upholstery, furniture, automotive, construction, and insulation. They are mostly thermoset foams, made by reacting isocyanates (MDI, TDI, or HDI) with polyols. Their thermoset nature limits mechanical recycling, making chemical recycling crucial for circularity. The resulting aromatic molecules, ureas, amines and polyols from depolymerization have varied physicochemical characteristics, impacting separation during recycling. This doctorate aims to use thermodynamic modeling tools to predict the ease of separating depolymerized PU mixtures. Methods include activity coefficient based models (NRTL, UNIFAC, HANSEN) that are accompanied by computational chemistry methods to optimize the models and fill in unknown gaps. Modeling results will inform engineering software for process design, optimizing recycling for recyclers and informing circular design for PU formulators and recyclers. The focus is primarily on predicting interactions between different polyols used in PU, considering monomer composition, degree of branching, molecular weight distribution, and functionality, to facilitate efficient separations. Later, other constituents are covered in more detail as well. The goal is to provide recyclers and formulators with insights for process optimization and improved circularity of PU materials.
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