Shimizu, Seishi orcid.org/0000-0002-7853-1683 and Abbott, Steven (2016) How Entrainers Enhance Solubility in Supercritical Carbon Dioxide. Journal of Physical Chemistry B. pp. 3713-3723. ISSN 1520-5207
Abstract
Supercritical carbon dioxide (scCO2) on its own can be a relatively poor solvent. Yet 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, assumptionfree statistical thermodynamic theory, the KirkwoodBuff (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 soluteentrainer interaction accounts for the solubility enhancement, while CO2 density increase and/or CO2entrainer 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 orderofmagnitude analysis based upon the theory, and can be demonstrated directly through a publicdomain “app”, which has been developed to implement the theory.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2016 American Chemical Society. This is an author-produced version of a paper accepted for publication. Uploaded with permission of the publisher/copyright holder. Further copying may not be permitted; contact the publisher for details. Embargo period: 12 months |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) |
Depositing User: | Pure (York) |
Date Deposited: | 12 Apr 2016 09:18 |
Last Modified: | 16 Oct 2024 12:55 |
Published Version: | https://doi.org/10.1021/acs.jpcb.6b01380 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1021/acs.jpcb.6b01380 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:98370 |
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Filename: 2015_CO2_JPC_revision5.docx
Description: 2015 CO2 JPC revision5