Molecular mechanisms of coal dust wettability: Hydrophilic group modulation for enhanced surface interactions

IF 6.3 2区 材料科学 Q2 CHEMISTRY, PHYSICAL
Wenjin Niu, Wen Nie, Qiu Bao, Qifan Tian, Ruoxi Li, Xiaohan Zhang, Chenfeng Shi, Ke Tong, Zhihui Zhang
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Abstract

The wettability of coal dust by surfactant-regulated solutions is influenced by the hydrophilic structures of the surfactants. This study combines macro- and microscopic experiments to determine the wettability performance of four surfactants with identical hydrophobic groups but different hydrophilic groups. Through molecular simulation, a molecular-level evaluation standard for the surfactant’s impact on coal dust wettability was established. Additionally, the correlation mechanism between the electrostatic potential distribution of the hydrophilic groups and their wettability was identified. Sulfonic groups—compared with sulfate, hydroxyl, and amino groups—can more effectively enhance the solution’s wettability, reducing the solution’s surface tension to as low as 22.1 mN/m and achieving a molecular wettability area of 78.84. Furthermore, the electrostatic potential extreme of the sulfonic group was − 53.61 kcal/mol, with an electrostatic potential wettability area of 28.99 Å2. This represents an improvement of approximately 34.43 % and 5170.91 %, respectively, compared with hydroxyl groups. Greater electrostatic potential extremes and electrostatic potential wettability areas led to stronger electrostatic adsorption, more adsorbed water molecules, and better wettability of coal dust. This study provides theoretical guidance for the rational design of functional surfactants for surface engineering and pollution control applications.

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来源期刊
Applied Surface Science
Applied Surface Science 工程技术-材料科学:膜
CiteScore
12.50
自引率
7.50%
发文量
3393
审稿时长
67 days
期刊介绍: Applied Surface Science covers topics contributing to a better understanding of surfaces, interfaces, nanostructures and their applications. The journal is concerned with scientific research on the atomic and molecular level of material properties determined with specific surface analytical techniques and/or computational methods, as well as the processing of such structures.
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