Physical Properties of Monomers

Large-scale computational polymer solubility predictions and applications to dissolution-based plastic recycling

“…Solvents were selected for these simulations based on literature reports of good solvents for the target polymers. 24,25 Specifically, EVOH was simulated in dimethyl sulfoxide (DMSO); PE, PP and PS were simulated in toluene; PVC and PET were simulated in dichloromethane; and nylon 6 and nylon 66 were simulated in tetrahydrofuran (THF). All molecules were parameterized using Antechamber and the Generalized AMBER force fields.…”

“…17, 22 The key information needed to guide these choices is the temperature-dependent solubilities of polymers in different solvent systems. Several past studies have reported known solvents and non-solvents for some common polymers at various temperatures; 24,25 examples are included in Table S1 of the ESI. † However, solvent selection for complex input streams containing multiple polymers often requires consideration of a broader range of possible solvents, and the experimental collection of polymer solubility data at a large scale is prohibitively time-consuming.…”