Effects of surfactant types on anthracite dust wettability: Experimental and molecular simulations

To study the wetting mechanism of surfactants at the solid–liquid interface of anthracite, a combination of experiments and molecular simulation was used to explore the adsorption and wetting processes of four surfactants, namely, fatty alcohol polyoxyethylene ether N = 9 (AEO9), Triton X-100, rapid penetrant T (PRT), and sodium alkyl ether sulfate (AES) on anthracite. The wetting mechanism of surfactants on anthracite was analyzed at both macroscopic and microscopic levels by surface tension, contact angle, settling time, and changes in surface morphology and functional groups on the anthracite surface. The presence of OH-π and C = O was determined to significantly enhance anthracite wettability. The anthracite/surfactant/water system was constructed from a microscopic perspective, and the interaction energies, relative concentration distributions along the Z-axis, diffusion coefficient (D) of water molecules, radial distribution functions (RDF) of hydrophilic groups and water molecules, and coordination numbers of the components were analyzed. The results show that the wetting effect depends on the adsorption state of the surfactant at the anthracite/water interface and the strength of the interaction between the surfactant and water molecules. The addition of surfactants enhances the adsorption thickness of water molecules along the Z-axis and generates more hydrogen bonds, which play a role in fixing water molecules and lead to a decrease in the D of water molecules. RPT forms the highest number of hydrogen bonds with water molecules and has the lowest D of 0.479 × 10-5 cm2/s, indicating strong wetting ability. The RDF of O atoms in surfactants and water molecules shows a similar trend, with two peaks one strong and one weak. The coordination numbers are 1.356, 1.057, 1.003, and 0.903, respectively. The final wettability of the surfactant on the anthracite depends on the synergistic interaction between the oxygen functional groups (OGs) as compared to the coordination number of the individual OGs