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.
Department of Physics, SUPA, University of Strathclyde , 107 Rottenrow, Glasgow, G4 0NG, U.K.
Maksim
M
Misin
Department of Pure and Applied Chemistry, University of Strathclyde , 295 Cathedral Street, Glasgow, G1 1XL, U.K.
David S
DS
Palmer
Department of Physics, SUPA, University of Strathclyde , 107 Rottenrow, Glasgow, G4 0NG, U.K.|Skolkovo Institute of Science and Technology , 3 Nobel Street, Moscow 143026, Russian Federation.
Maxim V
MV
Fedorov