Molecular Simulation of Henry's Constant at Vapor−Liquid and Liquid−Liquid Phase Boundaries

The Gibbs ensemble is implemented to determine Henry's constant from the residual chemical potential at infinite dilution at the vapor−liquid and liquid−liquid phase boundaries. Results are reported for 12 different single solvent + solute systems at several temperatures between the triple point and critical point of the solvent. The effect of solvent polarity and different solvent−solute dispersion interactions are investigated. Solvent−solute and solvent−solvent interactions are represented by either Lennard-Jones or Keesom intermolecular potentials. The temperature at which the residual chemical potential at infinite dilution equals zero is estimated. Simulations are also reported for three different mixed solvent + solute systems at conditions for liquid−liquid coexistence.