Adsorption behavior of methyl laurate and dodecane on the sub-bituminous coal surface: Molecular dynamics simulation and experimental study

Abstract

Biodiesel was found to be a more effective collector on low-rank coal flotation than the common oily collectors (diesel and kerosene) in previous research. However, the micro-adsorption behavior of these collectors on the coal surface remains to be further explored. In the present work, the adsorption behavior of methyl laurate and dodecane, representing biodiesel and common oily collectors, was investigated using experimental and molecular dynamics (MD) simulation methods. The results of MD simulations showed that dodecane was difficult to diffuse on the surface of sub-bituminous coal and formed a spherical structure on the surface of sub-bituminous coal. Methyl laurate was adsorbed on the surface of coal via the head group (ester group), while the tail group (alkyl chain) was exposed to a liquid environment, forming a wider network structure on the coal surface. The above results, mainly attributed to methyl laurate, had a higher interaction with the sub-bituminous surface compared to dodecane. The self-diffusion coefficient results showed that the aggregate configurations of methyl laurate cause higher water mobility, which was more conducive to enhancing the hydrophobicity of the coal surface. The adhesion efficiency measurement and X-ray photoelectron spectrometer (XPS) analysis confirmed that methyl laurate could cover more oxygen-containing functional groups on the coal surface than dodecane, thus enhancing the hydrophobicity of coal. The results of simulations conformed to the experimental results.