Molecular simulation of the effect of anionic surfactant on methane diffusion in coal

Coal seam water injection is one of the important means of coal mine disaster prevention and control, which helps to reduce gas concentration. Anionic surfactants can change the hydrophilicity of coal to enhance the wetting effect of coal seam water injection and inhibit the diffusion of methane. However, the research on the effect of surfactants on the diffusion process of methane is still relatively weak. In order to explore the influence mechanism of anionic surfactant on coal surface wettability and methane diffusion from a microscopic point of view. Using wiser coal model and two commonly used anionic surfactants, sodium dodecyl benzene sulfonate (SDBS) and sodium dodecyl sulfate (SDS), the surfactant/water interface configuration, water/coal contact angle configuration and coal seam methane diffusion configuration were constructed. The interfacial stability of surfactant and water was discussed, and the wetting modification effect of surfactant on coal surface and the law of gas diffusion were analyzed. Finally, by studying the microscopic properties of each molecule in the simulation system, the adsorption mode of surfactants, the hydrophilicity of polar groups, the number of hydrogen bonds and the change of the pore volume in the coal seam system were analyzed, and the wetting modification mechanism of surfactants on coal surface and the inhibition effect of methane diffusion were discussed. The results show that with the increase of surfactant concentration, the interface formation energy is constantly enhanced, and the absolute value of electrostatic energy gradually increases, making the effect between surfactant and water stronger. The contact angle of coal surface under the action of SDS surfactant is the smallest, which is 36.230°, indicating that SDS surfactant has the best effect on the wettability of coal surface. The amount of methane diffusion in the surfactant action system decreased significantly compared with the pure water system, and the distribution of methane in the coal seam increased, indicating that the interaction between methane and coal is enhanced under the action of surfactant. With the increase of surfactant concentration, surfactant molecules are easier to spread on the surface of coal seam, and the wettability of coal surface increases. The research results can provide some research ideas and reference significance for anionic surfactants in the prevention and control of coal mine gas disasters.