从头开始研究TiO <sub>2</sub>表面的聚乙二醇涂层,The Journal of Physical Chemistry C

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从头开始研究TiO ₂表面的聚乙二醇涂层
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-12-15 00:00:00 , DOI: 10.1021/acs.jpcc.6b09554
Daniele Selli ₁ , Cristiana Di Valentin ₁

Affiliation

在生物医学应用中，通常将TiO ₂纳米颗粒涂有聚合物，以防止团聚，改善生物相容性并降低细胞毒性。尽管已经很好地建立了这种复合化合物的合成方法，但是仍然严重缺乏关于二氧化钛表面与有机大分子之间相互作用的性质的信息。在这项工作中，借助于色散校正的密度泛函理论（DFT-D2）计算来模拟聚乙二醇（PEG）在TiO ₂（101）锐钛矿表面的吸附。一侧的无限PEG聚合物[-（OCH ₂ CH ₂）_n ]和短的PEG二聚体分子[H（OCH ₂ CH另一方面，对₂）₂ OH]进行了分析。在增加的表面覆盖密度下比较了许多不同的分子构型和吸附方式。在中低覆盖范围内，PEG倾向于沉积在表面上，而在完全覆盖范围内，当PEG分子垂直结合到表面并通过横向分散体（从蘑菇到刷子过渡）相互结合时，吸附作用最大。最后，我们还考虑了在不同的覆盖密度下竞争性水分子的吸附，评估了在水性溶剂存在下PEG是否会保持键合在表面或脱附。

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Ab Initio Investigation of Polyethylene Glycol Coating of TiO2 Surfaces

In biomedical applications, TiO₂ nanoparticles are generally coated with polymers to prevent agglomeration, improve biocompatibility, and reduce cytotoxicity. Although the synthesis processes of such composite compounds are well established, there is still a substantial lack of information on the nature of the interaction between the titania surface and the organic macromolecules. In this work, the adsorption of polyethylene glycol (PEG) on the TiO₂ (101) anatase surface is modeled by means of dispersion-corrected density functional theory (DFT-D2) calculations. The two extreme limits of an infinite PEG polymer [−(OCH₂CH₂)_n], on one side, and of a short PEG dimer molecule [H(OCH₂CH₂)₂OH], on the other, are analyzed. Many different molecular configurations and modes of adsorption are compared at increasing surface coverage densities. At low and medium coverage, PEG prefers to lay down on the surface, while at full coverage, the adsorption is maximized when PEG molecules bind perpendicularly to the surface and interact with each other through lateral dispersions, following a mushroom to brush transition. Finally, we also consider the adsorption of competing water molecules at different coverage densities, assessing whether PEG would remain bonded to the surface or desorb in the presence of the aqueous solvent.

更新日期：2016-12-15

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