Study of the microscopic mechanism of lauryl glucoside wetting coal dust: Environmental pollution prevention and control

摘要

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.