Dataset of "Gas as surfactant in three-phase systems from methane, p‑xylene and water: neutron imaging and molecular dynamics simulations"

The dataset contains parameterizations and input files for molecular dynamics simulations used in the study of an impact of dissolved methane on bulk and interfacial properties of p-xylene/water two-phase system. Simulation data for highly diluted water in p-xylene and for highly diluted p-xylene in water are also provided. For selected conditions, full simulation output, i.e., trajectories and energetics (=raw data) are provided. All used simulation results data are provided in tables (SI, Excel sheets), along with the measured experimental data.