Abstract 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.

中文翻译：

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通过密度泛函理论计算和分子动力学模拟计算碳纳米管对多环芳烃的吸附机制

摘要 已知多环芳烃 (PAH) 的毒性增加的可能性与对生长、繁殖和致突变性的不利影响有关。碳纳米管（CNT）可以显着增强水溶液中多环芳烃的吸附，这为水和空气净化以去除环境污染物提供了有希望的机会。尽管在许多研究中已经报道了碳纳米管对多环芳烃的吸附，但关于它们在原子水平上的分子机制的知识仍然非常有限。在本研究中，我们结合密度泛函理论（DFT）计算、全原子分子动力学（MD）模拟和结合自由能计算来研究碳纳米管对多环芳烃的吸附机制。