Computational insights into the sorption mechanism of polycyclic aromatic hydrocarbons by carbon nanotube through density functional theory calculation and molecular dynamics simulation

Potential for increased toxicity known for polycyclic aromatic hydrocarbons (PAHs) is associated with adverse effects on growth, reproduction and mutagenicity. Carbon nanotube (CNT) could significantly enhance PAHs sorption in aqueous solutions, which offers a promising opportunity in water and air purification for the removal of environmental contaminants. Although the sorption of PAHs by carbon nanotube has been reported in many studies, the knowledge regarding their molecular mechanism at atomic level is still very limited. In this study, we integrate density functional theory (DFT) calculation, fully atomistic molecular dynamics (MD) simulation and binding free energy calculation to investigate the sorption mechanism of PAHs by carbon nanotube. The results would have important implications for the future application of carbon nanotube in the environmental pollution cleanup.