Zuo Peiqi, Chen Xiangjun, Wang Lin, Li Yibo
State Key Laboratory Cultivation Base for Gas Geology and Gas Control (Henan Polytechnic University), Jiaozuo, 454003, China.
State Collaborative Innovation Center of Coal Work Safety and Clean-Efficiency Utilization (Henan Polytechnic University), Jiaozuo, 454003, China.
J Mol Model. 2024 Jun 14;30(7):209. doi: 10.1007/s00894-024-06005-z.
To investigate the influence of different concentrations of surfactants on the adsorption of anthracite, the nonionic surfactant alkyl polyglucoside (APG) was selected. The study examined the adsorption characteristics of different concentrations of APG on the surface of anthracite. The results revealed the existence of two modes of APG adsorption on anthracite. Under the action of 0.06 wt% APG, APG was found to adsorb in a monolayer state on the anthracite surface, with a saturation adsorption capacity of 20.06 mg/g. When the solution concentration exceeded 0.14 wt%, APG exhibited a double-layer saturation adsorption state on anthracite, with a saturation adsorption capacity of 71.71 mg/g. Molecular dynamics simulations complemented these findings, demonstrating that low concentrations of APG could reduce the mobility of water molecules and enhance the hydrophilicity of anthracite. With an increase in the number of APG molecules, multi-layer adsorption occurred on the anthracite surface, making it more hydrophobic. Therefore, the differences in wettability of anthracite induced by different concentrations of APG were primarily attributed to the spatial distribution of the surfactant at the water/coal interface.
This study analyzed the adsorption capacity of the surfactant through adsorption experiments and Fourier-transform infrared spectroscopy (FTIR) experiments. Molecular dynamics simulations were conducted to construct six concentration levels of water/APG/anthracite systems. Various aspects, including APG adsorption configurations, interaction energies, relative concentrations of each component, and the diffusion coefficient of water molecules, were discussed to elucidate the reasons for the differential wettability of anthracite induced by different concentrations of APG.
为了研究不同浓度表面活性剂对无烟煤吸附的影响，选择了非离子表面活性剂烷基多苷（APG）。该研究考察了不同浓度APG在无烟煤表面的吸附特性。结果表明APG在无烟煤上存在两种吸附模式。在0.06 wt% APG作用下，APG以单层状态吸附在无烟煤表面，饱和吸附量为20.06 mg/g。当溶液浓度超过0.14 wt%时，APG在无烟煤上呈现双层饱和吸附状态，饱和吸附量为71.71 mg/g。分子动力学模拟补充了这些发现，表明低浓度的APG可以降低水分子的迁移率并增强无烟煤的亲水性。随着APG分子数量的增加，无烟煤表面发生多层吸附，使其更疏水。因此，不同浓度APG引起的无烟煤润湿性差异主要归因于表面活性剂在水/煤界面的空间分布。
本研究通过吸附实验和傅里叶变换红外光谱（FTIR）实验分析了表面活性剂的吸附容量。进行分子动力学模拟以构建六个浓度水平的水/APG/无烟煤体系。讨论了包括APG吸附构型、相互作用能、各组分相对浓度以及水分子扩散系数等各个方面，以阐明不同浓度APG引起无烟煤润湿性差异的原因。
