To extract the fundamental contributions to the adsorption free energy, simulations were carried out at different temperatures, with results being presented in Figure . Figure shows that adsorption becomes weaker with increasing temperature for both surfactants. When water (or other polar species ) is used as a solvent, higher temperatures typically lead to stronger adsorption. Higher temperatures imply a larger molecular motion, because of higher kinetic energies, and so a broader range of accessible configurational states from a statistical mechanics standpoint. For the same DCA head-group interacting with the deposit, the loss of conformational freedom upon binding is more prominent at large T values, from where the decrease in adsorption free energy can be attributed to entropy losses. The PMFs at different temperatures are used to derive the spatially resolved entropy (Equation ) and enthalpy contributions, presented in Figure . Here, the density profile for iso-octane is also included using dashed lines to illustrate the contribution of the solvent layering on the thermodynamics of the adsorption process. From Figure , it is clear that the movement of the DCA from the bulk phase (large ξ values) to the PAH surface (lower ξ values) during adsorption is governed by enthalpy.