Entrainer Effects on Solubility in Supercritical Carbon Dioxide

摘要

Monte Carlo simulations were used to investigate the effect of cosolvents on the solvent strength of supercritical carbon dioxide. Methanol and n-octane were chosen as the entrainer molecules while benzoic acid and hexamethylbenzene were selected as low volatility solutes. The greatest enhancement (～10) was seen for the polar solute - polar entrainer combination, with small enhancements also exhibited for polar solute - nonpolar entrainer and nonpolar solute - nonpolar entrainer combinations. For the polar solute - polar entrainer system, the enhancement arises primarily due to preferential solvation of the solute, whereas no evidence of specific solvation is present in the other systems.