Adsorption space for microporous polymers with diverse adsorbate species
| Autor: | Coray M. Colina, Dylan M. Anstine, David S. Sholl, Dai Tang |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Materials science
02 engineering and technology 010402 general chemistry Space (mathematics) 01 natural sciences QA76.75-76.765 Adsorption medicine Molecule General Materials Science Computer software Materials of engineering and construction. Mechanics of materials chemistry.chemical_classification Microporous material Polymer 021001 nanoscience & nanotechnology 0104 chemical sciences Computer Science Applications chemistry Chemical engineering Mechanics of Materials Modeling and Simulation TA401-492 Swelling medicine.symptom 0210 nano-technology Porous medium Selectivity |
| Zdroj: | npj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021) |
| ISSN: | 2057-3960 |
| Popis: | The enormous number of combinations of adsorbing molecules and porous materials that exist is known as adsorption space. The adsorption space for microporous polymers has not yet been systematically explored, especially when compared with efforts for crystalline adsorbents. We report molecular simulation data for the adsorptive and structural properties of polymers of intrinsic microporosity with a diverse set of adsorbate species with 345 distinct adsorption isotherms and over 240,000 fresh and swollen structures. These structures and isotherms were obtained using a sorption-relaxation technique that accounts for the critical role of flexibility of the polymeric adsorbents. This enables us to introduce a set of correlations that can estimate adsorbent swelling and fractional free volume dilation as a function of adsorbate uptake based on readily characterized properties. The separation selectivity of the 276 distinct binary molecular pairs in our data is reported and high-performing adsorbent systems are identified. |
| Databáze: | OpenAIRE |
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