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Polymers 2017, 9(8), 370; doi:10.3390/polym9080370

Molecular Dynamics Study on the Effect of Surface Hydroxyl Groups on Three-Phase Wettability in Oil-Water-Graphite Systems

State Key Laboratory of Multiphase Flow in Power Engineering, Xi’an Jiaotong University, Xi’an 710049, China
Author to whom correspondence should be addressed.
Received: 30 June 2017 / Revised: 15 August 2017 / Accepted: 15 August 2017 / Published: 18 August 2017
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In this paper, a hydroxylated graphite surface is generated as a hydrophilic oleophobic material for the application of oil-water separation, and the effects of hydroxyl density on the three-phase wettability are studied in oil-water-graphite systems. We analyze the adsorption of water molecules on the hydroxylated surfaces and obtain the relationship between water-oil-solid interfacial properties and the hydroxyl density, which results from the synthetic effects of the orientation of molecules and hydrogen bonds. With the increase of hydroxyl density, the water-solid contact angle first decreases rapidly, and then remains constant. The density of the hydrogen bond formed between hydroxyls and water molecules in the adsorption layer can explain the regularity of the three-phase wettability. The orientation of the water molecules in the adsorption layer shows insignificant variation, owing to the hydrogen bond network formed between the water molecules; thus, little change is observed in the hydrogen bond density in the adsorption layer. View Full-Text
Keywords: hydroxyl; graphite surface; wettability; hydrogen bond hydroxyl; graphite surface; wettability; hydrogen bond

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Zheng, W.; Sun, C.; Bai, B. Molecular Dynamics Study on the Effect of Surface Hydroxyl Groups on Three-Phase Wettability in Oil-Water-Graphite Systems. Polymers 2017, 9, 370.

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