Pressure effects on methane water mixtures

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.