Hydration Free Energies of Linear Alkanes Studied Via Molecular Simulations

The length-scale dependence of hydrophobic effect is well-understood for spherical solutes. However, there is ambiguity about the nature of the hydrophobic effect in the case of anisotropic molecules such as linear alkanes. In this work, we have calculated the hydration free energy of linear alkanes going from methane to octadecane. By examining the various energetic and entropic contributions to the free energy of hydration, we show that the hydration free energies of linear alkanes is governed by small length-scale hydrophobic effect.