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矿井水质硬度对泡沫稳定性影响的分子模拟研究

Molecular simulation study on effect of mine water hardness on foam stability

  • 摘要: 矿井水含有大量硬水离子,作为泡沫抑尘剂的主要用水,其水质硬度关乎泡沫抑尘剂的除尘效率及经济成本。为研究泡沫稳定性受矿井水质硬度影响的变化规律与微观作用机制,通过分子模拟研究含不同浓度Ca2+、Mg2+、Na+的矿井水对泡沫液膜稳定性的影响。以阴离子表面活性剂十二烷基磺酸钠(MSDS)与非离子型表面活性剂脂肪醇聚氧乙烯醚(AEO-5)等比例复配的泡沫体系为研究对象,深入分析泡沫液膜表面张力、界面厚度、径向分布函数、扩散系数及氢键等微观表征的变化规律。研究发现:① 泡沫体系的界面张力随Ca2+、Mg2+浓度的增加而增大,且高硬水条件下泡沫界面厚度最薄,这表明高硬水条件下,泡沫抗扰动能力差,稳定性弱。② 径向分布函数及扩散系数的分析结果表明,表面活性剂头基氧原子是维持泡沫稳定的关键,O1‒3对水的吸附能力是O4的3倍,且Ca2+存在的泡沫中,O1‒3和O4对结合水的束缚能力更强。③ 离子种类不同对泡沫稳定性的影响也不同。在中硬水和硬水条件下,Mg2+存在的泡沫体系中,O1‒3与水分子间的平均氢键键长小于Ca2+,说明Mg2+泡沫体系中的氢键作用更强。而在高硬水条件下,Mg2+泡沫体系中的O1‒3与水分子氢键的平均数目小于Ca2+,平均键长大于Ca2+,说明此时Ca2+泡沫体系中的氢键表现得更强。研究结果深化了矿井水质硬度对泡沫稳定性影响的微观理解,揭示了不同硬水离子存在下,泡沫液膜内部表面活性剂分子和水分子间的微观变化及其相互作用。

     

    Abstract: Mine water contains a large amount of hard water ions, and as the main water used in foam dust suppressants, its water hardness is crucial to the dust removal efficiency and economic costs of foam dust suppressants. In order to study the variation law and microscopic mechanism of foam stability influenced by mine water hardness, molecular simulation was employed to investigate the effects of mine waters containing different concentrations of Ca2+, Mg2+, and Na+ on the stability of foam liquid films. Taking a foam system composed of anionic surfactant Sodium Dodecyl Sulfate (MSDS) and nonionic surfactant Alkyl Ethoxylate (AEO-5) in proportional blending as the research object, the variations in surface tension, interface thickness, radial distribution functions, diffusion coefficients, and hydrogen bonds, which are microscopic characterizations, were thoroughly analyzed. The study reveals several findings. Firstly, the interfacial tension of foam systems increases with higher concentrations of Ca2+ and Mg2+, particularly under conditions of high water hardness where foam stability is weakest due to thinner interfaces. Secondly, analysis of radial distribution functions and diffusion coefficients indicates that the oxygen atoms of surfactant head groups are crucial for foam stability, with O1‒3 exhibiting three times greater water adsorption capability compared to O4. In the presence of Ca2+, O1‒3 and O4 exhibit stronger water binding capacities within the foam. Thirdly, different ion types exert varying effects on foam stability. Under conditions of moderate to high water hardness and in the presence of Mg2+, the average hydrogen bond length between O1‒3 and water molecules is shorter than that observed with Ca2+, suggesting stronger hydrogen bonding in Mg2+-containing foams. Conversely, under high water hardness conditions, the average number of hydrogen bonds between O1‒3 and water molecules is fewer and their average bond length greater than in Ca2+-containing foams, indicating enhanced hydrogen bonding strength in Ca2+-based systems at high water hardness. These results deepen our microscopic understanding of how mine water hardness influences foam stability, elucidating microstructural changes and interactions among surfactant molecules and water within foam liquid films.

     

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