(286g) Computational Solvent-Based Extraction of Additives for Polymer Recycling and Upcycling

The ubiquitous use of polymers in varied industries has also brought to light the need to identify efficient and effective ways to recycle and upcycle polymers.¹ This is especially concerning for commodity polymers leading to an irreversible global catastrophe if not recycled appropriately.¹ A key challenge in the recycling and upcycling of end-of-use commodity polymers is separating the additives from the polymer. Such additives, if not isolated, can significantly challenge the catalytic decomposition of polymers and impact their circularity.^2,3 To address this challenge, it is imperative to introduce innovative strategies to isolate the additives, followed by polymer upcycling.

This work presents a computational framework focusing on high-throughput screening of solvents for investigating selective solvent-based extraction of additives from polymers aimed at reducing experimental efforts and enabling efficient polymer recycling and upcycling. The computational solvent selection framework is based on Hansen solubility parameter (HSP) method and a quantum chemistry-based equilibrium thermodynamics method - COnductor like Screening MOdel for Realistic Solvents (COSMO-RS).^4,5 HSP has been widely used to identify selective solvents based on the degree of dispersion, polarity, and H-bonding and is strategically designed to identify solvents for separating additives from the polymer. Following this, COSMO-RS is used to calculate thermodynamic properties and optimize process conditions. A process flowsheet is constructed to quantify the choice of solvents and overall procedure from a techno-economic (TEA) and life cycle analysis (LCA) perspective. Optimal solvents identified from this process are validated experimentally and the additives are then isolated prior to the polymer being used as a feedstock for valuable products.

References

1. Coates, G. W. & Getzler, Y. D. Y. L. Nat Rev Mater 5, 501–516 (2020).
2. Ügdüler, S., Geem, K. M. V., Roosen, M., et al. Waste Manage 104, 148–182 (2020).
3. Hinton, Z. R. et al. Green Chem (2022).
4. Hansen, C. M. CRC Press, Boca Raton, 2007.
5. Klamt, A. Wiley Interdiscip Rev Comput Mol Sci 1, 699–709 (2011).