Solubility Chracteristics of Aromatic Compound Isomers in Supercritical Carbon Dioxide and Their Application to an Advanced Separation

Abstract

The solubility characteristics of aromatic compound isomers in supercritical carbon dioxide and the microscopic structures of supercritical carbon dioxide around the aromatic compound isomers were studied using the Monte Carlo simulation with a group contribution site model. Calculated solubilities were in good agreement with experimental data and the solubilities of isomers can also be quantitatively distinguished by the model. The microscopic structures of supercritical carbon dioxide around the aromatic compound isomers were found to be different because of the screen effect of substituents. The adsorption separation of aromatic compound isomers dissolved in supercritical carbon dioxide using zeolites, a process called “supercritical phase adsorption separation”, was newly proposed and the method was found to be effective for the separation of the isomers.