Molecular Dynamics Simulation Investigation of the Solubility Parameter of Supercritical Carbon Dioxide-Cosolvent

In this work, solubility parameters of the supercritical carbon dioxide (SC-CO2) system and the SC-CO2 adding cosolvent systems were calculated using molecular dynamics simulation. How temperature and pressure changes affected the solubility parameter were studied by molecular dynamics simulation. In addition, the mechanism of interaction between cosolvent and SC-CO2 was investigated. It was discovered that the SC-CO2 solubility parameter rose with rising pressure at constant temperature and fell with rising temperature at constant pressure. Additionally, it is obvious that increasing the solubility parameter of the SC-CO2 system as a whole can be achieved by adding a specific quantity of cosolvent. The solubility parameter of the SC-CO2-cosolvent system increased with increasing cosolvent content. The addition of cosolvent to improve the solubility parameter works by increasing the combined system's polar strength. The hydrogen bonding interaction energy has the greatest impact on the increase of solubility parameter.