Experimental and Molecular Dynamics Simulation Study for Preferring Coal Dust Wetting Agents.

To improve the efficiency of coal dust removal by water spray technology, the addition of wetting agents in water becomes the main dust removal method. The influence of sodium dodecyl sulfate (SDS), sodium dodecyl sulfonate (SDDS), and sodium dodecylbenzene sulfonate (SDBS) on the wettability of coal dust is studied by experimental and molecular dynamics (MD) simulation. Measurement of the contact angle and surface tension was accomplished via relevant experiments for the three wetting agents, and their adhesion work, spreading work, and wetting work were also calculated. A preferred experimental method of conventional coal dust wetting agent is optimized. The wettability of the three wetting agents upon bituminous coal follows the trend: SDS > SDDS > SDBS. The simulation was performed based on MD to derive the intermolecular interaction energy, diffusion coefficient of water molecules, and water molecule count in the vicinity of the hydrophilic groups of the wetting agents. The wetting mechanism and performance of the wetting agent solution on bituminous coal were identified. The simulation results of the wetting performance of the wetting agents are consistent with the experimental results, which verifies the reliability of the simulation method. An easy, time-saving, and labor-saving MD simulation method is proposed, which provides a novel insight for choosing various wetting agents of coal dust.