387328 Green Separations with Superheated Water: Understanding the Retention Mechanism in Reversed-Phase Liquid Chromatography

Monday, November 17, 2014: 3:33 PM
Crystal Ballroom A/F (Hilton Atlanta)
Rebecca K. Lindsey1, Mark R. Schure2 and J. Ilja Siepmann1, (1)Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, MN, (2)Theoretical Separation Science Laboratory, Kroungold Analytical Inc., Blue Bell, PA

Green Separations with Superheated Water: Understanding the Retention Mechanism in Reversed-Phase Liquid Chromatography

Rebecca K. Lindsey,1 Mark R. Schure,2 and J. Ilja Siepmann1,3†

1Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, MN 55455-0431
2Theoretical Separation Science Laboratory, Kroungold Analytical Inc., 1299 Butler Pike, Blue Bell, PA 19422
3Department of Chemical Engineering and Materials Science University of Minnesota, Minneapolis, MN 55455-0431

As chemistry moves towards a more “green” approach, separation scientists look to superheated water as an alternative for the water/(methanol or acetonitrile or tetrahydrofuran) solvent mixtures ubiquitous in reversed-phase liquid chromatography (RPLC). It has been shown that under heat and compression, water loses its highly lipophobic character, preventing the overly long retention times associated with a neat water mobile phase in RPLC at near-ambient conditions. Configurational-bias Monte Carlo simulations in the Gibbs ensemble are employed to study the separation of small alkanes and primary alcohols in a model RPLC system with a hot, compressed water mobile phase. Additional simulations are carried out for the bulk n-hexadecane/water system to examine the extent to which retention in these systems can be characterized by a partitioning mechanism.

Corresponding Author E-mail: siepmann@umn.edu 


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See more of this Session: Thermodynamics and Transport Under Pressure
See more of this Group/Topical: Engineering Sciences and Fundamentals