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The gas phase adsorption properties of a microporous polymer modified with sulfone groups, soPIM-1, were studied with a combined Monte Carlo and molecular dynamics technique. The sulfone-modified polymer was shown… Click to show full abstract
The gas phase adsorption properties of a microporous polymer modified with sulfone groups, soPIM-1, were studied with a combined Monte Carlo and molecular dynamics technique. The sulfone-modified polymer was shown to have twice the stiffness of the parent compound, PIM-1, and a greater affinity for CO2. Significance and Impact Identifying adsorbent materials through computational studies is important for the development of sustainable and environmentally conscious technology. Tailoring the chemistry of known polymers with simulations is an efficient strategy for designing promising new materials. Research Details GCMC and GCMC/MD simulations were used to describe the adsorption of a diverse set of gasses and adsorbate-induced dynamics on soPIM-1.
Journal Title: AIChE Journal
Year Published: 2020
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