Computational Approach for Rapidly Predicting Temperature–Dependent Polymer Solubilities Using Molecular–Scale Models

Zhou, Panzheng; Sánchez‐Rivera, Kevin L.; Huber, George W.; Van Lehn, Reid C.

doi:10.1002/cssc.202101137

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Computational Approach for Rapidly Predicting Temperature–Dependent Polymer Solubilities Using Molecular–Scale Models

Zhou, Panzheng·Sánchez‐Rivera, Kevin L.·Huber, George W.·Van Lehn, Reid C.

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Abstract

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. Here, a computational approach was developed that rapidly predicts temperature-dependent polymer solubilities to guide the design of solvent systems for solvent-mediated polymer recycling. Polymer conformations were 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, the effect of simulation parameters was systematically studied, and predicted solubilities were found to be in good agreement with experimental measurements. Furthermore, the applicability of the approach was demonstrated by identifying selective solvents for PE and EVOH dissolution from a library of 524 solvents.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY molecularsimulation polymer recycling polymer solubility selective dissolution solvent screening

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Zhou, Panzheng, Sánchez‐Rivera, Kevin L., Huber, George W., Van Lehn, Reid C.. 2021-07-08. Computational Approach for Rapidly Predicting Temperature–Dependent Polymer Solubilities Using Molecular–Scale Models. https://doi.org/10.1002/cssc.202101137

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