Solubility parameters of supercritical CO₂ and CO₂+H₂O fluids: A molecular dynamics study

Understanding the solubility of supercritical CO₂ and its mixtures with other fluids at various temperatures and pressures conditions is critical for their applications, such as extraction processes, material design, and carbon capture. In the present study, the solubility parameters of supercritical CO₂, H₂O, and their mixtures were calculated by molecular dynamics simulations. The results show that the solubility parameters decrease with increasing temperature and increase with increasing pressure and are linearly proportional to the density. Furthermore, the intermolecular interactions, including the hydrogen bonds, significantly affect the solubility parameter of the CO₂–H₂O system.