Abstract:
Molecular dynamics simulations on methane-water mixtures were performed
to study the hydrophobicity of methane under different pressure and tem
perature conditions. Radial distribution functions (RDFs) and number of
moleculars in first solvation shells were extracted from these simulations for
analysis. These studies showed that methane aggregation is more dominant
at high pressures and leads to phase separation. Thus, our results failed
to conform experimental observations of increase in methane solubility with
pressure. We recommend the development of more accurate force field to
explain the molecular origin of methane solubility increase with pressure.
