Enhancement of supercritical carbon dioxide solubility models using molecular simulation data

摘要

Supercritical carbon dioxide (SC-CO2) has been used in a broad range of industrial applications due to its unique properties, which underlines the importance of understanding its exact behavior under different operating conditions. In this study, the solubility parameter (SP) of SC-CO2 was calculated using molecular dynamics simulation at varying temperature and pressure and different concentrations of methanol as a co-solvent. The obtained simulation results were used to create a model for solubility parameter using response surface methodology (RSM). These data were then used to improve three available empirical correlations of SC-CO2's solubility parameter. The resulting equations were vastly superior in predicting the solubility parameter with an average coefficient of determination of 96.33%.