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Microscopic Diffusion Characteristics of Linear Alkylbenzene Sulfonates on the Surface of Anthracite: The Influence of Different Attachment Sites of Benzene Ring in the Backbone

1
School of Mining Engineering, Taiyuan University of Technology, Taiyuan 030024, China
2
Hunan Provincial Key Laboratory of Fine Ceramics and Powder Materials, School of Materials and Environmental Engineering, Hunan University of Humanities, Science and Technology, Loudi 417000, China
3
Department of Mining Engineering, Missouri University of Science and Technology, Rolla, MO 65409, USA
4
China Coal Technology & Engineering Group, Taiyuan Research Institute Co., Ltd., Taiyuan 030006, China
*
Authors to whom correspondence should be addressed.
Academic Editor: Hegoi Manzano
Minerals 2021, 11(10), 1045; https://doi.org/10.3390/min11101045
Received: 26 August 2021 / Revised: 15 September 2021 / Accepted: 24 September 2021 / Published: 27 September 2021
In order to explore the effect of the attachment site of the benzene ring in the backbone of the surfactant on its diffusion characteristics on the surface of anthracite, the molecular dynamics simulation method was used, and the four isomers (m-C16, m = 2,4,6,8; m represents the attachment site of the benzene ring in the backbone) of sodium hexadecyl benzene sulfonate (SHS) were selected. Binary models of surfactant/anthracite, surfactant/graphene modified by oxygen-containing functional groups, and a ternary model of water/surfactant/anthracite were constructed. By analyzing a series of properties such as interaction energy, contact surface area, relative concentration distribution, radial distribution function, hydrophobic tail chain order parameter, etc., it is concluded that the adsorption strength of 4-C16 on the surface of anthracite is the highest; the reason is that 4-C16 has the highest degree of aggregation near the oxygen-containing functional groups on the surface of anthracite. Further investigations find that 4-C16 can be densely covered on the ketone group, and the longer branch chain of 4-C16 has the highest degree of order in the Z-axis direction. View Full-Text
Keywords: diffusion characteristics; molecular dynamics; isomers; anthracite; benzene ring diffusion characteristics; molecular dynamics; isomers; anthracite; benzene ring
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MDPI and ACS Style

Chen, X.; Yan, G.; Yang, X.; Xu, G.; Wei, S. Microscopic Diffusion Characteristics of Linear Alkylbenzene Sulfonates on the Surface of Anthracite: The Influence of Different Attachment Sites of Benzene Ring in the Backbone. Minerals 2021, 11, 1045. https://doi.org/10.3390/min11101045

AMA Style

Chen X, Yan G, Yang X, Xu G, Wei S. Microscopic Diffusion Characteristics of Linear Alkylbenzene Sulfonates on the Surface of Anthracite: The Influence of Different Attachment Sites of Benzene Ring in the Backbone. Minerals. 2021; 11(10):1045. https://doi.org/10.3390/min11101045

Chicago/Turabian Style

Chen, Xuanlai, Guochao Yan, Xianglin Yang, Guang Xu, and Shuai Wei. 2021. "Microscopic Diffusion Characteristics of Linear Alkylbenzene Sulfonates on the Surface of Anthracite: The Influence of Different Attachment Sites of Benzene Ring in the Backbone" Minerals 11, no. 10: 1045. https://doi.org/10.3390/min11101045

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