Modeling the Solubility of Ferrocene in Supercritical CO <sub>2</sub> via PC-SAFT Using Solubilities Data Measured in Organic Solvents
Ikuo Ushiki, Ryo Fujimitsu, Shigeki Takishima
Abstract
Developing a modeling method for determining the solubilities of metal complexes in supercritical CO2 is crucial for designing an effective supercritical CO2-based deposition technique. This study aimed to model the solubility of ferrocene, a typical precursor of metallic iron, in supercritical CO2, which was achieved using perturbed-chain statistical associating fluid theory (PC-SAFT) in conjunction with experimental solubility data for metal complexes in organic solvents. Pure-component PC-SAFT parameters for ferrocene were derived by fitting solubility data for the metal complex in organic solvents, and these parameters were subsequently used to estimate the solubility of ferrocene in supercritical CO2. The resulting isothermal and isobaric solubilities of the metal complex in supercritical CO2 were accurately described over a wide range of pressures using this PC-SAFT model in comparison with experimental values.