Wetting and aggregation mechanisms of coal molecules via XTG and SDBS based on molecular simulation

Abstract

To study the interaction process of sodium dodecyl benzene sulfonate (SDBS) and xanthan gum (XTG) molecules in a composite dust suppressant and its influence mechanisms on the wettability and agglomeration characteristics of bituminous coal dust, material studio software was used to establish water–XTG binary system models, water–SDBS–XTG ternary system models, and water–SDBS–XTG–coal quaternary system models. Then, molecular dynamics simulations were performed through angular distribution, relative concentration distribution, mean squared displacement (MSD), and interaction energy to study the interaction mechanism between SDBS and XTG and the change in wettability of coal dust. Results showed that the configuration in the binary system changed after stabilization, and SDBS transformed from a disordered state into a directional arrangement with the head group oriented toward the liquid phase and the tail group oriented toward the gas phase. In the ternary system, the head group of SDBS interacted with the XTG molecules, and the XTG wound into a helical structure, reducing the viscosity of the solution. With an increase in the number of SDBS molecules, the angle of the head group of SDBS and the tail chain of SDBS increased to 113.95°. The number of H bonds in the system increased from 1676 to 1697. In the quaternary system, the slope of the MSD curve increased with an increase in the number of SDBS molecules, and the diffusion coefficient increased from 0.36 × 10−5 cm2/s to 0.42 × 10−5 cm2/s with an enhancement of water wettability. The absolute value of the interaction energy increased from 5920.48 kJ/mol to 9295.35 kJ/mol. The higher the concentration of SDBS, the better the adsorption effect, and the more stable the molecular configuration. The number of H bonds and the distribution area of the overlapping region between water and coal gradually increased, indicating that the larger the area where water molecules could penetrate into the coal molecules, the better the wetting effect on coal. This study reveals the intermolecular interaction process and the mechanisms of coal dust wetting and agglomeration in a composite dust suppressant. It provides theoretical support for the application of this composite dust suppressant.