Steric and energetic interpretations of the equilibrium adsorption of two new pyridinium ionic liquids and ibuprofen on a microporous activated carbon cloth: Statistical and COSMO-RS models

• Adsorption isotherms of new ionic liquids and ibuprofen studied versus temperature.
• Simulation of the isotherms by a single energy monolayer statistical model.
• Interaction energies of adsorbate with solvent or graphene calculated by COSMO-RS.
• Carboxyl group of adsorbate contribute to hydrogen bond interaction.

The adsorption isotherms of two new ionic liquids (4-tert-butyl-1-propylpyridinium bromide: IL1 and (4-ter-butyl-1-(2 carboxyethyl) pyridinium bromide: IL2) and ibuprofen (2-[4-(2-methylpropyl) phenyl] propanoic acid: IBP) on an activated carbon cloth were studied at 286, 298 and 313 K. Experimental adsorption isotherms were simulated by a single energy monolayer model using statistical physics, allowing to determine the number of molecules per site (n), the density of receptor sites (NM) and the concentration at half saturation (c1/2). Simulation results suggested that two adsorbates were docked per receptor sites of the activated carbon cloth surface. As a function of temperature, the study of the monolayer adsorbed quantity has indicated that the adsorption process is exothermic. The magnitudes of the estimated adsorption energies have indicated that IBP and ILs have been physisorbed on the adsorbent. The conductor-like screening model for real solvents (COSMO-RS) was applied to calculate three specific interaction energies of ILs and IBP with a graphene layer, i.e., the electrostatic misfit energy (EMF), the hydrogen-bonding energy (EHB) and the Van der Waals energy (EvdW). The COSMO-RS model has proved that the interaction of all the three studied adsorbates with a graphene layer mainly depends on the Van der Waals contribution. The highest interaction energies of IL2 and IBP with the carbon surface have been explained by the additional contribution of hydrogen bond attributed to the presence of a carboxyl group on these molecules.

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