Henry’s Law Constant from Molecular Simulation: A Systematic Study of 95 Systems

A set of molecular models from prior work for 78 pure substances is taken as a basis for systematically studying the temperature dependence of the Henry’s law constant in pure solvents. All 95 binary mixtures that can be formed out of these 78 components, and for which experimental Henry’s law constant data are available, are investigated by molecular simulation. The mixture models are based on the modified Lorentz–Berthelot combining rule that contains one binary interaction parameter which is adjusted to the Henry’s law constant at one temperature or, in preceding work, to the binary system vapor pressure. The predictions from the molecular models of the 95 binary mixtures are compared to available experimental data. In most cases, the molecular models yield good predictions for the gas solubility. It is found that the models are generally capable of yielding reliable data both at infinite dilution and at finite mole fractions.