State Key Laboratory of Mining Disaster Prevention and Control Co-found by Shandong Province and the Ministry of Science and Technology, Shandong University of Science and Technology, Qingdao 266590, China; College of Safety and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590, Shandong Province, China.
State Key Laboratory of Mining Disaster Prevention and Control Co-found by Shandong Province and the Ministry of Science and Technology, Shandong University of Science and Technology, Qingdao 266590, China; College of Safety and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590, Shandong Province, China.
J Hazard Mater. 2021 Jun 15;412:125223. doi: 10.1016/j.jhazmat.2021.125223. Epub 2021 Jan 27.
Molecular dynamics simulation combined with experimental methods were used to investigate the adsorption and wetting process of 25 lauryl glucoside (APG-12) molecules on coal molecules and in turn study the dust suppression mechanism by APG-12 at the molecular level. Through wetting experiments, our preliminary findings showed that APG-12 does have a certain wetting effect on coal dust. According to density functional theory in molecular dynamics simulations, the electrostatic potential and surface charge of the APG-12 and coal molecular models were analyzed to identify their nucleophilic and electrophilic regions, and illustrate the hydrogen bond adsorption mechanism. The dynamics simulation results showed that APG-12 molecules can be easily adsorbed on the surface of coal molecules and then adsorb water molecules around them under the action of hydrogen bonds. This was consistent with the results of an analysis of the system's radial distribution function and the relative concentration distribution of each component in the Z-axis direction. The results are in good agreement with the experimental results from scanning electron microscopy and energy dispersive spectrometer analysis. These data provide further evidence that APG-12 can clearly improve the wettability and suppression of coal dust, which is of great importance for controlling coal dust pollution.
采用分子动力学模拟结合实验方法，研究了 25 个月桂基葡萄糖苷（APG-12）分子在煤分子上的吸附和润湿过程，进而从分子水平研究了 APG-12 的抑尘机理。通过润湿实验，初步发现 APG-12 对煤尘确实具有一定的润湿作用。根据分子动力学模拟中的密度泛函理论，分析了 APG-12 和煤分子模型的静电势和表面电荷，确定了其亲核和亲电区域，并阐明了氢键吸附机制。动力学模拟结果表明，APG-12 分子可以很容易地被吸附在煤分子表面上，然后在氢键的作用下吸附周围的水分子。这与系统径向分布函数和 Z 轴方向各组分相对浓度分布的分析结果一致。这些结果与扫描电子显微镜和能谱分析的实验结果吻合较好。这些数据进一步证明了 APG-12 可以明显提高煤尘的润湿性和抑制性，对控制煤尘污染具有重要意义。
