Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 120, Issue 15, Pages 3713-3723Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.6b01380
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Supercritical carbon dioxide (scCO(2)) on its own can be a relatively poor solvent. However, the addition at relatively modest concentration of entrainers, simple solvent molecules such as ethanol or acetone, can provide a significant boost in solubility, thereby enabling its industrial use. However, how entrainers work is still under debate; without an unambiguous explanation, it is hard to optimize entrainers for any specific solute. This paper demonstrates that a fundamental, assumption-free statistical thermodynamic theory, the Kirkwood-Buff (KB) theory, can provide an unambiguous explanation of the entrainer effect through an analysis of published experimental data. The KB theory shows that a strong solute entrainer interaction accounts for the solubility enhancement, while CO, density increase and/or CO2-entrainer interactions, which have been assumed widely in the literature, do not account for solubilization. This conclusion, despite the limited completeness of available data, is demonstrably robust; this can be shown by an order-of-magnitude analysis based upon the theory, and can be demonstrated directly through a public-domain app, which has been developed to implement the theory.
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