(447c) Computational Prediction of Polymer Solubilities and Its Application in Multilayer Plastic Film Recycling
AIChE Annual Meeting
Wednesday, November 10, 2021 - 8:50am to 9:15am
Billions of pounds of multilayer plastic films are produced annually as packaging materials. These films are made of distinct polymer layers, which makes it a challenging task to recycle them. Recently, we developed a strategy called solvent-targeted recovery and precipitation (STRAP) that can deconstruct and recycle such films through a series of solvent washes. It utilizes the solubility difference of the polymers to selectively dissolve them in carefully chosen solvent systems. One key step in designing a STRAP process for a target film is to identify selective solvent systems and operating temperatures, which could be prohibitively time-consuming using experimental screening alone. Here, we report a computational scheme for polymer solubility prediction and solvent selection that employs Hansen solubility parameters, molecular dynamics simulations, and the COnductor-like Screening Model for Realistic Solvents. These tools take molecular interactions and conformational information into consideration to yield quantitative, temperature-dependent solubility predictions of polymers in pure solvents and solvent mixtures. We demonstrate that this computational scheme can efficiently screen appropriate solvents to guide the design of solvent-mediated processes for multilayer plastic film recycling.