The molecular structures were generated through classical MD simulations. The acetone, cyclohexane, and acetonitrile molecules were modeled using an improved version of the General AMBER Force Field, GAFF2. The topologies were generated by first optimizing the geometry of the molecules at the HF/6-31G * level of theory using Q-Chem. Then the geometries are passed to ACPYPE, a Python script that uses Antechamber and facilitates the generation of molecular topologies. Water molecules were described with TIP3P. All three cubic simulation boxes were 60 Å in length, and the number of water, cyclohexane, and acetonitrile molecules was fixed to 7145, 1203, and 2489 molecules, so that the densities of the solvents at 300K were reproduced (0.997, 0.779 and 0.786 g/cm 3 ). For acetone in water, the gmx solvate functionality was used, while Packmol 41 was used for the other two systems. All MD simulations were performed using GROMACS 2019.4. First, an energy minimization using the steepest descent algorithm with a maximum force tolerance of 1000 kJ mol -1 nm -1 and a maximum of 50000 steps was performed. This was followed by an equilibration run of 100 ps and a production run of 20 ns using a timestep of 1 fs. The velocity rescaling thermostat 42 with 0.1 ps time constant was used to maintain a temperature of 300 K. The short-range van der Waals, and Coulomb electrostatic cut-off distances were both set to 1.0 nm. Particle mesh Ewald 43 was used for fast calculation of long-range electrostatic interactions, and SETTLE 44 constraints in rigid TIP3P water were applied.