College of Science, China University of Petroleum (East China), Qingdao, 266580, PR China.
College of Science, China University of Petroleum (East China), Qingdao, 266580, PR China.
Chemosphere. 2022 Dec;308(Pt 3):136473. doi: 10.1016/j.chemosphere.2022.136473. Epub 2022 Sep 20.
Ozone (O) is characteristic of high oxidative activity. It displays a high potential value in sterilization and decontamination. Although O has been widely investigated for its efficiency and environmentally friendly effectiveness, the fundamental issue regarding the complicated microscopic interaction mechanism between O and contaminant molecules remains largely unaddressed. We addressed this knowledge gap through molecular dynamics (MD) simulation at the molecular scale. Results indicated that five representative hydrocarbon molecules (n-hexadecane, phytane, terpane, naphthalin and acenaphthylene) on a rough silica (SiO) surface were almost removed after about 300 ps simulation. And the aromatic molecules were easier to be removed than aliphatic ones. The hydroxyl oxidation reaction was demonstrated as a predominant mechanism. As the large dose of O was supplied by atmospheric air dielectric barrier discharge (DBD) plasma, this work provided an important theoretical reference for better using plasma technology for oily contaminant removal.
臭氧（O）具有高氧化活性的特点。它在杀菌和消毒方面显示出很高的潜力。尽管 O 在效率和环境友好性方面已经得到了广泛的研究，但关于 O 与污染物分子之间复杂微观相互作用机制的基本问题在很大程度上仍未得到解决。我们通过分子动力学（MD）模拟在分子尺度上解决了这一知识空白。结果表明，在大约 300 ps 的模拟后，粗糙二氧化硅（SiO）表面上的五种代表性碳氢化合物分子（正十六烷、植烷、萜烷、萘和苊）几乎被完全去除。而且，芳香族分子比脂肪族分子更容易被去除。羟基氧化反应被证明是一种主要机制。由于大气空气中的介质阻挡放电（DBD）等离子体提供了大量的 O，这项工作为更好地利用等离子体技术去除含油污染物提供了重要的理论参考。
