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Atomistic investigation on the detachment of oil molecules from defective alumina surface

机译：缺陷氧化铝表面上油分子分离的原子学研究

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摘要

The mechanism of oil detachment from defective alumina surface in aqueous solution was investigated via atomistic molecular dynamics (MD) simulations. Special attention was focused on the effect of surface defect on the oil detachment. Our simulation results suggest that compared with perfect AI 2 O 3 surface, defective substrate surface provides much more sites for the adsorption of oil molecules, thus it has higher oil adsorption energy. However, higher oil-solid adsorption energy does not mean that oil contaminants are much more difficult to be detached. It is found that surface defect could induce the spontaneous imbibition of water molecules, effectively promoting the detachment of oil molecules. Thus, compared with perfect alumina surface, the detachment of oil molecules from defective alumina surface tends to be much easier. Moreover, surface defect could lead to the oil residues inside surface defect. In water solution, the entire detachment process of oil molecules on defective surface consists of following stages, including the early detachment of oil molecules inside surface defect induced by capillary-driven spontaneous imbibition of water molecules, the following conformational change of oil molecules on topmost surface and the final migration of detached oil molecules from solid surface. These findings may help to sufficiently enrich the removal mechanism of oil molecules adhered onto defective solid surface. (C) 2017 Elsevier B.V. All rights reserved.
机译：通过原子分子动力学（MD）模拟研究了水溶液中氧化铝从有缺陷的氧化铝表面脱离的机理。特别注意的是表面缺陷对油分离的影响。我们的模拟结果表明，与完美的AI 2 O 3表面相比，有缺陷的基材表面提供了更多的油分子吸附位点，因此具有更高的油吸附能。但是，较高的油固吸附能并不意味着油中的污染物更难分离。发现表面缺陷可引起水分子的自吸，有效促进油分子的脱离。因此，与完美的氧化铝表面相比，油分子从缺陷氧化铝表面的分离趋于容易得多。而且，表面缺陷可能导致表面缺陷内的油渣。在水溶液中，缺陷表面上油分子的整个分离过程包括以下阶段，包括毛细血管驱动的自发吸水分子引起的表面缺陷内部油分子的早期分离，最顶表面上油分子的以下构象变化以及从固体表面分离出的油分子的最终迁移。这些发现可能有助于充分丰富粘附在有缺陷的固体表面上的油分子的去除机理。 （C）2017 Elsevier B.V.保留所有权利。

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