Solubility of methane in water: the significance of the methane-water interaction potential.
The influence of the methane-water interaction potential on the value of the Henry constant obtained from molecular dynamics simulations was investigated. The SPC, SPC/E, MSPC/E, and TIP3P potentials were used to describe water and the OPLS-UA and TraPPE potentials for methane. Nonbonding interactions between unlike atoms were calculated both with one of four mixing rules and with our new methane-water interaction potential. The Henry constants obtained from simulations using any of the mixing rules differed significantly from the experimental ones. Good agreement between simulation and experiment was achieved with the new potential over the whole temperature range.
Konrad
Oliver
O
Universität Hamburg, Institut für Physikalische Chemie, Martin-Luther-King Platz 6, D-20146, Germany. Oliver.Konrad@gmx.com
Lankau
Timm
T