Abstract
The influence mechanism of the adsorption of fatty alcohol poly(oxyethylene) ether (AEO(9)) on the wettability of anthracite coal was studied by means of experiments and simulations. First, the contact angle and surface tension were measured. When the AEO(9) concentration was 0.5 wt %, the contact angle and surface tension were the smallest, which were 10.28° and 25.39 mN m(-1), respectively. X-ray photoelectron spectroscopy (XPS) indicated that the content of C-O functional groups on the anthracite surface increased by 20.76% after adsorption of AEO(9). The molecular orbital energy and electrostatic potential of AEO(9) and anthracite were calculated by density functional theory (DFT). There are two modes of electron transfer between the two orbitals: highest occupied molecular orbital (HOMO) transfer of AEO(9) to lowest unoccupied molecular orbital (LUMO) transfer of anthracite and HOMO transfer of anthracite to LUMO transfer of AEO(9). The dynamics simulation results show that the addition of AEO(9) increases the migration rate of water molecules, promotes the movement of a large number of water molecules toward the surface of anthracite, and enhances the thickness of the water molecular layer on the surface of anthracite. The analysis of the relative concentration shows that AEO(9) is distributed at the anthracite/water interface. AEO(9) molecules are intertwined and connected by hydrophobic chains to form a network structure, which covers the anthracite surface horizontally, thus promoting the strength of the anthracite/water interaction.