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Molecular insights into the CO2 absorption mechanism by superbase protic ionic liquids by a combined density functional theory and molecular dynamics approach

Qi Zhang, Daniel Bahamón, Ismail I.I. Alkhatib, Rui Zhang, Zhichang Liu, Haiyan Liu, Chunming Xu, Lourdes F. Vega, Xianghai Meng

2023Journal of Molecular Liquids23 citationsDOI

Topics & Concepts

Ionic liquidChemistrySuperbaseDensity functional theoryvan der Waals forceAbsorption (acoustics)Molecular dynamicsComputational chemistryMoleculeChemisorptionIonic bondingHydrogen bondChemical physicsIonPhysical chemistryOrganic chemistryCatalysisMaterials scienceAdsorptionComposite materialIonic liquids properties and applicationsPhase Equilibria and ThermodynamicsCarbon Dioxide Capture Technologies
Molecular insights into the CO2 absorption mechanism by superbase protic ionic liquids by a combined density functional theory and molecular dynamics approach | Litcius