Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

ABSTRACT

New experimental measurements (at 10 MPa and 323.15 K) and molecular dynamics (MD) simulations (at 10 MPa and 323.15 K, 50 MPa and 344.25 K, and 50 MPa and 375.5 K) are reported in order to measure/predict the aqueous solubilities of the ternary methane - carbon dioxide - water system under two phase (Vapor-Liquid) equilibrium conditions. The TIP4P/ice, TraPPE-UA and OPLS-UA force fields for water, carbon dioxide and methane respectively are used, according to the modifications introduced in the recent study by Michalis et al. (Phys. Chem. Chem. Phys., 2016, 18, 23538-23548) for the binary methane - carbon dioxide hydrate. The MD calculated values for the solubility are in good agreement with the newly-available experimental measurements. The molecular dynamics simulations clearly indicate that the solubility of each gas decreases by the addition of the other gas. The particular conclusion is in excellent agreement with the conclusion obtained from the new experimental measurements reported in the current study, as well as the analysis of previously reported experimental measurements. The new experimental solubility measurements are found to be in very good agreement with the limited available experimental data for the ternary mixture in the literature.