화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.101, No.19, 3834-3838, 1997
Molecular Simulation of Henrys 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 paint 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.