Molecular simulation study of the influence of different surfactants on the wetting characteristics of anthracite

Abstract

The reduction of dust pollution in coal mines is of great importance both for protection of the environment and for the occupational safety and health of coal mine workers. The reduction of dust from anthracite has been a challenge due to its inherent hydrophobicity and high metamorphism. As a result, surfactants are commonly added to water to improve the wettability of coal, thereby improving the dust reduction efficiency of a water spray system. To clarify from a microscopic perspective the effect of different surfactants on the wettability of anthracite, models for the anthracite-surfactant-water system were established, and adsorption configuration, relative concentration distribution, and the diffusion coefficients of water molecules in the systems were thoroughly investigated with molecular simulations. The results showed the directional arrangement of surfactants in the simulation systems after 150 ps of equilibration, resulting in the reduced surface tension of the water-surfactant solution and enhanced wettability of anthracite. Along the (001) normal direction, the relative concentration of sodium dodecylbenzenesulfonate (SDBS) (15.32), the anthracite-water overlapping area, the diffusion rate of water molecules, and the activity (DSDBS = 0.97 × 10-8 m2·s−1) were maximized, indicating the excellent wettability effect of SDBS. The results of the study are of practical significance for improving the wetting effect of anthracite, improving the dust reduction efficiency, and safeguarding the occupational safety and health of personnel.