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• W2317877550 abstract "Ab initio calculations were used to identify CO2-philic groups. Over 55 neutral molecules were screened for CO2 affinity via binding energetics. It is found that poly(ethylene oxide)s (PEO) oligomers with more than three repeating units are good CO2-binding groups, consistent with the high-performance of PEO-based materials for CO2/N2 separation. More interestingly, two triazole groups linked with a methylene chain are also excellent for CO2 binding with a favorable interaction of more than 28 kJ/mol, indicating that polymers or covalent-organic frameworks (COFs) with triazoles may be utilized for CO2 capture. This work provides a useful guide to introduce promising organic groups into polymeric membranes and COFs for CO2/N2 separation media." @default.
• W2317877550 created "2016-06-24" @default.
• W2317877550 creator A5031199152 @default.
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• W2317877550 date "2015-04-10" @default.
• W2317877550 modified "2023-09-23" @default.
• W2317877550 title "Ab Initio Screening of CO₂-philic Groups" @default.
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• W2317877550 doi "https://doi.org/10.1021/acs.jpca.5b01892" @default.
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