The solubility isotope effect on the Henry's law coefficients of methane in aqueous solutions was interpreted using the statistical mechanical theory of condensed phase isotope effects. The theory was based on the evaluation of the reduced partition function ratios for each phase at equilibrium. The missing sets of spectroscopic data were obtained experimentally by infrared spectroscopy using molecular dynamics simulation methods. Results indicated that the statistical mechanical theory of condensed phase isotope effects could treat solubility effects in solution as a particular case of isotope effects in vapor-liquid equilibrium.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry