Reveal the major factors controlling quinolone adsorption on mesoporous carbon: Batch experiment, DFT calculation, MD simulation, and machine learning modeling
Hongjun Zhao, Yitao Lyu, Jingrun Hu, Min Li, Huan Chen, Yi Jiang, Moran Tang, Yang Wu, Weiling Sun
Topics & Concepts
AdsorptionHydrogen bondMesoporous materialDensity functional theoryChemistryInteraction energyMoleculeActivated carbonChemical engineeringFreundlich equationComputational chemistryPhysical chemistryOrganic chemistryCatalysisEngineeringAdsorption and biosorption for pollutant removalCovalent Organic Framework ApplicationsGraphene research and applications