Computational insights into the sorption mechanism of polycyclic aromatic hydrocarbons by carbon nanotube through density functional theory calculation and molecular dynamics simulation
Baichun Hu, Zisen Gao, Hanxun Wang, Jian Wang, Maosheng Cheng
Topics & Concepts
SorptionCarbon nanotubeMolecular dynamicsDensity functional theoryChemistryEnvironmental chemistryCarbon fibersNanotubeEnvironmental pollutionAqueous solutionComputational chemistryChemical physicsNanotechnologyChemical engineeringMaterials scienceOrganic chemistryEnvironmental scienceAdsorptionEnvironmental protectionEngineeringComposite numberComposite materialCarbon Nanotubes in CompositesFullerene Chemistry and ApplicationsGraphene research and applications