Adsorption of Methylene Blue on Bituminous Coal: Adsorption Mechanism and Molecular Simulation

Coal with its complex porous medium and abundant oxygen functional groups could be used as an adsorbent to adsorb organic compounds. Adsorption experiments and molecular dynamics simulations were carried out to study the behavior of methylene blue (MB) on the surface of Wiser bituminous coal. The influence of adsorption through factors, such as pulverized coal dosage, adsorption reaction time, initial concentration, and temperature effect, was investigated. The removal efficiency of MB reached 96.5% under optimum reactive conditions. The adsorption equilibrium was accorded with a Langmuir isotherm adsorption equation. The adsorption of MB onto coal was a spontaneous process because the adsorption free energy ΔG0 was negative. It was consistent with the conclusion of a negative interaction energy between bituminous coal and MB obtained by molecular dynamics simulation. Moreover, the density distribution along z-axis of each component molecule showed that MB molecules were adsorbed on the coal surface becau...