Addressing the issue of processing fine kaolinite and quartz particles in coal slime, this study utilized molecular simulation and Density Functional Theory (DFT) to investigate the chelate adsorption characteristics of sodium dodecyl sulfate (SDS) on kaolinite surfaces. As a major clay mineral component in coal slime, kaolinite reduces coal's calorific value but holds potential for industrial and agricultural applications. The research identified distinct interactions between SDS and the tetrahedral SiO layer and octahedral AlO layer of kaolinite, in contrast to quartz, which contains only the tetrahedral SiO layer. This difference is crucial for the effective separation of kaolinite from quartz. The study focused on analyzing SDS adsorption on the (001) and (00‐1) planes of kaolinite. The findings revealed strong adsorption of SDS on kaolinite surfaces, especially on the (001) plane, evidenced by significant charge transfer indicating efficient chelation. This effect results from the interaction of SDS's electron‐donating atoms (such as S and O) with the metal atoms on the surface of kaolinite. Adsorption strength was quantified through adsorption energy calculations, showing a stronger interaction on the (001) surface. Experimental validations, including single mineral flotation experiments and infrared spectroscopic analysis, further corroborated the simulation outcomes. These tests demonstrated improved flotation recovery of kaolinite in the presence of SDS and with reduced particle size. Infrared analysis revealed that SDS selectively and strongly adsorbs on kaolinite surfaces, as indicated by diminished hydroxyl group stretching vibrations in the FTIR spectrum and changes in absorption peaks related to inorganic vibrations and sulfonic acid groups. The study demonstrates that SDS can selectively and effectively adsorb onto kaolinite surfaces, particularly on the (001) plane, facilitating the efficient extraction of fine kaolinite from coal slime. This research holds significant potential for enhancing the utilization of resources from coal slime in the coal industry, offering both economic and environmental benefits.

中文翻译：

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增强煤泥处理：研究十二烷基磺酸钠在高岭石表面的吸附效果

针对煤泥中细高岭石和石英颗粒的处理问题，本研究利用分子模拟和密度泛函理论（DFT）研究了十二烷基硫酸钠（SDS）在高岭石表面的螯合吸附特性。作为煤泥中的主要粘土矿物成分，高岭石降低了煤炭的热值，但具有工业和农业应用的潜力。研究发现，SDS 与高岭石的四面体 SiO 层和八面体 AlO 层之间存在明显的相互作用，而石英则仅包含四面体 SiO 层。这种差异对于高岭石与石英的有效分离至关重要。该研究的重点是分析高岭石 (001) 和 (00-1) 平面上的 SDS 吸附。研究结果表明，SDS 在高岭石表面上有很强的吸附作用，特别是在 (001) 平面上，显着的电荷转移证明了有效的螯合。这种效应是由 SDS 的给电子原子（如 S 和 O）与高岭石表面的金属原子相互作用引起的。通过吸附能计算对吸附强度进行量化，显示（001）表面上有更强的相互作用。实验验证，包括单一矿物浮选实验和红外光谱分析，进一步证实了模拟结果。这些测试表明，在 SDS 存在且粒径减小的情况下，高岭石的浮选回收率有所提高。红外分析表明，FTIR 光谱中羟基伸缩振动的减少以及与无机振动和磺酸基团相关的吸收峰的变化表明 SDS 选择性地强烈吸附在高岭石表面。研究表明，SDS可以选择性、有效地吸附在高岭石表面，特别是（001）面上，有利于从煤泥中高效提取细粒高岭石。该研究对于提高煤炭行业煤泥资源的利用具有巨大的潜力，具有经济效益和环境效益。