Predicting Solvation Free Energies Using Parameter-Free Solvent Models

We present a new approach for predicting
solvation free energies
in nonaqueous solvents. Utilizing the corresponding states principle,
we estimate solvent Lennard-Jones parameters directly from their critical
points. Combined with atomic solutes and the pressure corrected three-dimensional
reference interaction site model (3D-RISM/PC+), the model gives accurate
predictions for a wide range of nonpolar solvents, including olive
oil. The results, obtained without electrostatic interactions and
with a very coarse-grained solvent, provide an interesting alternative
to widely used and heavily parametrized models.