LAUSR

One promising approach to recycle multicomponent plastic waste ( e.g. , multilayer plastic films) is selective dissolution. Selective dissolution is a solvent-mediated process in which differences in polymer solubility in a carefully chosen solvent system are exploited to recover a target polymer. We present a computational approach that rapidly predicts temperature-dependent polymer solubilities to guide the design of solvent systems for solvent-mediated polymer recycling. Polymer conformations are obtained from molecular dynamics simulations by modeling the polymer as a short oligomer and then used as input to the Conductor-like Screening MOdel for Real Solvents (COSMO-RS) for solubility predictions. Using polyethylene (PE) and ethylene vinyl alcohol (EVOH) as representative polymers, we systematically study the effect of simulation parameters and find that predicted solubilities are in good agreement with experimental measurements. We demonstrate the applicability of the approach by identifying selective solvents for PE and EVOH dissolution from a library of 524 solvents.