(693f) Multiscale High-Throughput Screening of Polymer Membranes for Ethanol-Water Dehydration

Membrane-based processes have strong potential to reduce both the energy consumption and capital cost of liquid-liquid separation. The performance of these processes is highly dependent on the properties of membranes, whose development is mainly experimentally driven. Empirical development, including the synthesis and evaluation,evaluation of separation membrane can be costly and difficult to scale, limited by both materials and human resources. To tackle the current challenge, a high-throughput screening workflow using molecular simulation has been developed to optimize the properties of polymeric membranes for ethanol-water separation. The results can be used guideto guide a more selective investigation of these materials using experimental techniques. Leveraging the extensive system initialization capabilities offersoffered by the MosDeF toolkit, we developed multiple molecular models to investigate different aspectaspects of the polymer/membrane structures. Specifically, we utilized simpler models, i.e., GCMC adsorption of solvents to a functionalized NBDAC (dicyclopentadiene norbornene diacyl chloride) monomer and NPT of a NBDAC polymer in a solvent box, to perform high-throughput screening large number of functional groups. Candidates exhibiting the most favorable behavior, i.e., ethanolphobicity, were progressed to the subsequent models, which encompassed evaluating the adsorption of water and ethanol molecules within a self-assembled polymeric membrane constructed using the corresponding NBDAC functionalized monomer, featuring diverse morphologies and topologies.