【摘要】 非离子表面活性剂水溶液对烟煤界面的润湿性吸附改性在微细疏水煤尘的湿式治理领域至关重要。本工作选取乙氧基非离子表面活性剂辛基苯酚聚氧乙烯醚(（C₂H₄O）_nC₁₈H₃₀O,n=5,10,15)进行界面润湿实验和分子模拟计算，对表面活性剂溶液的动态接触角变化进行分析，从宏观层面揭示了不同乙氧基含量的非离子表面活性剂对煤界面的润湿差异。通过分析分子动力学计算的矢量扩散系数、水分子变化、接触表面积、界面曲率、相互作用能和氢键差异性，从微观层面揭示了改性界面润湿性转变机制。结果表明，乙氧基非离子表面活性剂通过改性烟煤界面增强界面润湿性。EO基团数目增加，能够降低界面粗糙度，促进水分子在光滑界面的铺展润湿。通过吸附作用覆盖烟煤界面，大量乙氧基极性亲水基团占据烟煤疏水位点，增大水分子与改性界面的吸附强度和结合能，提升烟煤改性界面极性，促使界面润湿性增强。本工作揭示了含乙氧基非离子表面活性剂对烟煤界面的物理吸附差异和改性界面润湿性转变机制，为烟煤润湿性改性的乙氧基表面活性剂的选取提供一定理论基础。更多还原

【Abstract】 The adsorption modification of nonionic surfactant aqueous solutions on bituminous coal interfaces is crucial in the wet control of fine hydrophobic coal dust.In this study,ethoxylated nonionic surfactant octylphenol polyoxyethylene ether(（C₂H₄O）_nC₁₈H₃₀O,n=5,10,15) was selected for interfacial wetting experiments and molecular simulation calculations.The dynamic contact angle changes of surfactant solutions were analyzed to reveal the wetting differences of nonionic surfactants with different ethoxy contents on coal interfaces at the macroscopic level.At the microscopic level,the mechanism of modified interfacial wettability transition was elucidated through the analysis of vector diffusion coefficients obtained from molecular dynamics calculations,water molecule distribution,contact surface area,interfacial curvature,interaction energy,and hydrogen bond differences.The results indicate that ethoxylated nonionic surfactants enhance the interfacial wettability of bituminous coal interfaces through modification.On the one hand,an increase in the number of EO groups reduces interfacial roughness,facilitating the spreading and wetting of water molecules on a smooth interface.On the other hand,adsorption covers the bituminous coal interface,providing a large number of ethoxy polar hydrophilic groups to occupy the hydrophobic sites of the coal,thereby increasing the adsorption strength and binding energy between water molecules and the modified interface.This enhances the polarity of the modified bituminous coal interface and promotes interfacial wettability.This study reveals the differences in the physical adsorption of ethoxylated nonionic surfactants on bituminous coal interfaces and the mechanism of interfacial wettability transition after modification,providing a theoretical basis for the selection of ethoxylated surfactants for improving the wettability of bituminous coal.更多还原