Solubility in supercritical carbon dioxide: importance of the Poynting correction and entrainer effects

The Journal of Physical Chemistry. B
Kelly E Anderson, J Ilja Siepmann

Abstract

Gibbs ensemble Monte Carlo simulations were used to investigate the effect of pressure and of entrainers on the solubility of low-volatility species in CO 2. Two entrainers were examined, n-octane and methanol, as well as two solutes, hexamethylbenzene and benzoic acid. For the three pressures studied (12, 20, and 28 MPa), the simulations demonstrate that the increase in the solubility with increasing pressure is mostly due to an increase in the solute's chemical potential (as expressed by the Poynting correction) and not due to an increase in the solvent strength of supercritical CO 2. The presence of an entrainer enhances solubility, particularly when the solute and entrainer can form hydrogen bonds. The solubility of benzoic acid is enhanced by an order of magnitude upon addition of methanol entrainer, whereas the enhancements are less than 2 for the other systems.

References

Feb 19, 2002·Chemical Reviews·Susan C. Tucker
May 6, 2006·The Journal of Chemical Physics·Zemin Su, Mark Maroncelli
Jan 12, 2007·The Journal of Physical Chemistry. B·Moumita Saharay, Sundaram Balasubramanian

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Citations

Apr 12, 2016·The Journal of Physical Chemistry. B·Seishi Shimizu, Steven Abbott
Oct 6, 2012·Pharmaceutical Development and Technology·Priti GirotraKalpana Nagpal
Jan 20, 2016·Chemistry : a European Journal·Francesca IngrossoManuel F Ruiz-López
Jul 19, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Francesca Ingrosso, Manuel F Ruiz-López
Jan 18, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Abdelkarim AydiDanielle Barth
Dec 1, 2020·Journal of Colloid and Interface Science·Takaaki TomaiTadafumi Adschiri
Jan 29, 2009·The Journal of Physical Chemistry. a·Kelly E AndersonDonald G Truhlar
Aug 6, 2011·The Journal of Physical Chemistry. B·Carlos AvendañoErich A Müller

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