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Int. J. Mol. Sci. 2018, 19(2), 437; doi:10.3390/ijms19020437

Adsorption Behavior of Surfactant on Lignite Surface: A Comparative Experimental and Molecular Dynamics Simulation Study

College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590, China
Author to whom correspondence should be addressed.
Received: 9 November 2017 / Revised: 17 January 2018 / Accepted: 30 January 2018 / Published: 1 February 2018
(This article belongs to the Section Molecular Biophysics)
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Experimental and computational simulation methods are used to investigate the adsorption behavior of the surfactant nonylphenol ethoxylate (NPEO10), which contains 10 ethylene oxide groups, on the lignite surface. The adsorption of NPEO10 on lignite follow a Langmuir-type isotherm. The thermodynamic parameters of the adsorption process show that the whole process is spontaneous. X-ray photoelectron spectroscopic (XPS) analysis indicates that a significant fraction of the oxygen-containing functional groups on the lignitic surface were covered by NPEO10. Molecular dynamics (MD) simulations show that the NPEO10 molecules were found to adsorb at the water-coal interface. Moreover, polar interactions are the main effect in the adsorption process. The density distributions of coal, NPEO10, and water molecules along the Z axis show that the remaining hydrophobic portions of the surfactant extend into the solution, creating a more hydrophobic coal surface that repels water molecules. The negative interaction energy calculated from the density profiles of the head and tail groups along the three spatial directions between the surfactant and the lignitic surface suggest that the adsorption process is spontaneous. The self-diffusion coefficients show that the presence of NPEO10 causes higher water mobility by improving the hydrophobicity of lignite. View Full-Text
Keywords: molecular dynamics; XPS; adsorption; hydrophobicity; lignite; nonylphenol ethoxylate molecular dynamics; XPS; adsorption; hydrophobicity; lignite; nonylphenol ethoxylate

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

He, M.; Zhang, W.; Cao, X.; You, X.; Li, L. Adsorption Behavior of Surfactant on Lignite Surface: A Comparative Experimental and Molecular Dynamics Simulation Study. Int. J. Mol. Sci. 2018, 19, 437.

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