Molecular dynamics simulations and contact angle of surfactant at the coal-water interface.

Wettability of nonylphenol ethoxylate with four ethylene oxide groups (NP-4) on a subbituminous coal was carried out. As the concentration of NP-4 gradually increases, the contact angle firstly increases and then decreases with maximum contact angle at about critical micelle concentration (CMC) of NP-4. The monolayer adsorption behaviour of NP-4 on the model surface of Hatcher subbituminous coal was investigated by means of molecular dynamics simulations. The surfactant molecules could be detected at the water-coal interface. The water molecules are repelled and stronger hydrophobicity of the coal is obtained in the presence of NP-4, which are consistent with contact angle results at low concentration. The aggregated structure of the surfactant molecules on the coal surface in terms of head group and tail group density profiles along the perpendicular direction shows that the ethoxylate groups of the surfactant are attached at the solid surfaces. The negative interaction energy between NP-4 and the subbituminous coal surface calculated suggests that adsorption process is spontaneous. The self-diffusion coefficients results indicate that the presence of NP-4 causes higher water mobility meaning improving the hydrophobicity of low-rank coal, which is consistent with the experimental results of contact angle. [ABSTRACT FROM AUTHOR]