Abstract
This study reports the first complete description of the solution thermodynamics of a series of linear, branched, and cyclic alkanes in water by computer simulations, including the enthalpy and entropy changes in addition to the solvation free energies. We have also obtained a complete thermodynamic description of the solvation of the associated alkane cavities. Our results lead to the following key observations: (i) The theoretical prediction that hydration entropy and solvent reorganization are weakly coupled to solute−solvent dispersion interactions is confirmed by computer simulations. (ii) The weak correlation between solute−solvent dispersion interaction energies with solute surface area explains the large relative solubilities of cyclic alkanes and the large difference between the free energy/surface area relations observed for gas to water transfer processes compared to processes involving conformational rearrangements. (iii) The work of cavity formation in water is determined in about equal meas...
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