(604h) Employing the Online Informatics Platform Polymer Genome to Design & Engineer Polymers of Intrinsic Microporosity (PIMs) for CO2/CH4 Gas Separations

The conventional approach to designing and synthesizing polymeric materials for industrially relevant separations has traditionally relied on experimentalist judgment of material structures and properties. After material selection, the synthesis of the polymer and subsequent performance testing involves extensive laboratory efforts, often yielding less than optimal results. To streamline the material discovery process and guide synthetic procedures, we employ the online informatics platform Polymer Genome. This platform is utilized to predict and experimentally validate the CO₂ and CH₄ separation performance of novel polymers of intrinsic microporosity (PIMs). Our findings indicate that while Polymer Genome predictions are not perfectly accurate, they offer sufficient reliability necessitated in fast-tracking the design of polymeric materials. This work also explores polymer synthesis and CO₂/CH₄ gas separation performance of amidoxime functionalized PIM-Pyridine (AO-PIM-Py) polymer and novel PIM copolymers, PIM-Py-1 and AO-PIM-Py-1. The study reports the CO₂ and CH₄ pure and mixed gas permeability, solubility, and diffusivity coefficients for PIM membranes. We hypothesize that a pyridine moiety negatively impacts chain-chain interactions, decreasing the membrane's free volume compared to PIM-1, suggesting decreased permeability and plasticization resistance.