Henry's constant analysis for water and nonpolar solvents from experimental data, macroscopic models, and molecular simulation

Experimental data, equations of state (EoS), and Monte Carlo simulations ar e used to analyze the Henry's law constant of solutes in water and in organ ic solvents at different temperatures. EoS are incapable of correlating the experimental data for light hydrocarbons dissolved in water. Novel simulat ion methodologies are used for methane in water and in ethane. Results are analyzed with respect to the free energy of cavity formation for hosting th e solute molecule in the solvent and the free energy of interactions betwee n the solute molecule and the solvent. It is shown that the hydrophobic phe nomenon is driven, to a large extent, by the weak intermolecular interactio ns between water molecules and nonpolar solute molecules.