This study delves into the intricate relationship between iron (Fe) content in kaolinite and its impact on the adsorption behavior of sodium oleate. The effects of different iron concentrations on adsorption energy, hydrogen bond kinetics and adsorption efficiency were studied through simulation and experimental verification. The results show that the presence of iron in the kaolinite structure significantly improves the adsorption capacity of sodium oleate. Kaolinite samples with high iron content have better adsorption properties, lower adsorption energy levels and shorter and stronger hydrogen bonds than pure kaolinite. The optimal concentration of oleic acid ions for achieving maximum adsorption efficiency was identified as 1.2 mmol/L across different kaolinite samples. At this concentration, the adsorption rates and capacities reach their peak, with Fe-enriched kaolinite samples exhibiting notably higher flotation recovery rates. This optimal concentration represents a balance between sufficient oleic acid ion availability for surface interactions and the prevention of self-aggregation phenomena that could hinder adsorption. This study offers promising avenues for optimizing the flotation process in mineral processing applications.

中文翻译：

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通过密度泛函理论阐明铁含量对高岭石浮选的增强作用：油酸钠吸附效率的研究


本研究深入探讨了高岭石中铁 (Fe) 含量及其对油酸钠吸附行为的影响之间的复杂关系。通过模拟和实验验证，研究了不同铁浓度对吸附能、氢键动力学和吸附效率的影响。结果表明，高岭石结构中铁的存在显着提高了油酸钠的吸附能力。铁含量高的高岭石样品比纯高岭石具有更好的吸附性能、更低的吸附能水平以及更短更强的氢键。在不同的高岭石样品中，实现最大吸附效率的最佳油酸离子浓度被确定为 1.2 mmol/L。在此浓度下，吸附速率和容量达到峰值，富铁高岭石样品表现出明显更高的浮选回收率。该最佳浓度代表了表面相互作用的足够油酸离子可用性和防止可能阻碍吸附的自聚集现象之间的平衡。这项研究为优化选矿应用中的浮选过程提供了有希望的途径。