A Multiscale Approach For Estimating Permeability And Migration Of Large Permeants Through Poly(Phenylene Ether)

Multiscale-computational-chemistry (MSCC) simulations are employed-bridging quantum chemistry, coarse-grained dissipative particle dynamics (DPD), and molecular dynamics (MD)-to derive solubility and diffusivity of dibutylamine (DBA)-a residual moiety in commercially available poly(phenylene ether) (PPE) resins-in PPE and food simulants. Coarse-grained DPD simulations are used for computationally inexpensive and faster equilibration of high-molecular-weight PPE chains, with a final MD step to estimate mean squared displacement (diffusivity) of DBA in PPE. State-of-the-art algorithms involving quasichemical methods and thermodynamic-integration in DPD are employed to estimate solubility of DBA in various mediums. Such approaches are not hitherto widely employed for polymers. The constants derived using MSCC approaches, implemented in CULGI, a commercially available tool, are used as inputs for estimating migration of DBA from PPE into food simulants using a commercial migration-estimation software AKTS-SML. The migration estimates from AKTS-SML simulations, using parameters derived from MSCC, as well as those derived from in-built thermodynamic models (Piringer, Brandsch) are compared with experimentally measured migration.