Predicting solvation free energies in non-polar solvents using classical density functional theory based on the PC-SAFT equation of state

We propose a predictive Density Functional Theory (DFT) for the calculation of solvation free energies. Our approach is based on Helmholtz free-energy functional that consistent with perturbed-chain SAFT (PC-SAFT) equation state. This allows coarse-grained description solvent, an inhomogeneous density PC-SAFT segments. The solute, other hand, described in full detail by atomistic Lennard-Jones interaction sites. entirely predictive, as it only takes parameters solvent and force-field solute input. No adjustable or empirical corrections are involved. framework applied to study self-solvation n-alkanes residual chemical potentials binary mixtures. DFT accurately predicts energies small molecular solutes three different solvents. Additionally, we show calculated agree well those obtained dynamics simulations potential bulk observe higher deviations energy systems significant solute-solvent Coulomb interactions.