Molecular dynamics study on the effect of inorganic salts on the wettability of surfactants on bituminous coal: Sodium dodecyl sulfate and sodium chloride as representatives

To further enhance the wetting ability of surfactants to coal, the mechanism of improving the wetting performance of SDS to bituminous coal by the addition of inorganic salt NaCl was studied through a combination of molecular dynamics (MD) simulation with experimental measurements. In the experiment part, the surface tensions of the mixed NaCl-SDS solutions and the contact angles on the bituminous coal surface were measured. Furthermore, MD simulations were conducted to investigate the adsorption characteristics and wetting mechanism of a mixed NaCl-SDS solution on the coal surface at the atomic scale. In this process, the static potentials of the H2O molecule, coal molecule and SDS molecule were calculated, and the number of hydrogen bonds (Hbonds) formed throughout the whole simulation process, the average H-bond length, the relative concentration distribution (RCD) curve and the mean square displacement (MSD) curve were obtained. The experimental results showed that the surface tension and contact angle were both decreased by the addition of sodium chloride in mixed solutions. When 0.6 mol/L NaCl was added, the surface tension and contact angle reached the minima of 30.45 mN/m and 13.01 degrees, respectively. The MD simulation results showed that, after the addition of NaCl, diffusion and migration of H2O molecules were limited, the number of H-bonds increases, the average bond length decreased, the sorption between H2O molecules and coal molecules was enhanced, and the hydrophilicity of coal surface was improved, which meant that the wetting ability of SDS solution to bituminous coal was enhanced by adding NaCl. The effect of the added NaCl in improving the wettability of SDS on coal was explored from two perspectives with macroscopic experiments and microcosmic simulations, and the added NaCl improved the effects of dust suppressants, and played a key role in preventing dust hazards in coal mines.