(227g) Calculated Physicochemical Properties of Glycerol-Derived Solvents to Drive Plastic Waste Recycling

Plastics serve modern life in several ways, but plastic use comes with plastic waste that ends up in landfills or in the natural environment. In response, efforts are being intensified to increase plastic waste recycling on the regulatory and technological levels. A promising method is solvent-based recycling which uses a solvent to selectively dissolve plastic material which can then be recovered and reprocessed into upcycled products. Most known applications of solvent-based recycling disclosed in industrial patents and in academic literature make use common solvents which may pose potential health and environmental risks that can limit their applicability to industrial scale use. Therefore, there is a need to develop ‘green’ solvents for solvent-based plastic waste recycling. For this purpose, we propose the functionalization of glycerol, a natural product from biomass as well as a byproduct of biodiesel production, that can produce new and potentially less harmful solvents capable of dissolving plastic waste. In this work, we have developed a database of ~10,000 glycerol-based solvents and calculated their physical properties such as the dipole moment, density, melting point, LogS, LogP, Hansen Solubility Parameters (HSPs) using a combination of Density Functional Theory, machine learning and Hansen theory. We show that the physical properties can be tuned based on the attached functional groups, and based on the HSPs of the solvents and selected plastics in addition to the melting point of the solvents, we give recommendations for solvents that can carry out selective plastic dissolution for complex plastic waste feedstock

Reference: Ind. Eng. Chem. Res., 2023. accepted DOI: 10.1021/acs.iecr.2c04567