Issue 5, 2001

Importance of interfacial phenomena in assisted ion extraction by supercritical CO2: a molecular dynamics investigation

Abstract

In relation to the liquid–liquid extraction of cations from water to supercritical CO2, we present a series of molecular dynamics (MD) simulations on the “ interfacial” behaviour of ions, of uncomplexed extractant molecules and of their complexes: the tri-n-butyl phosphate (TBP) and calixarene ligands and the calixarene·Cs+Pic, UO2(NO3)2TBP2 and Eu(NO3)3TBP3 complexes. The simulations demonstrate the importance of interfacial phenomena in ion extraction to CO2. Water and CO2 do not mix and display an interface where all free calixarene and about 65% of the TBP ligands adsorb. Monocharged calixarene·Cs+Pic complexes are also surface active and form an unsaturated monolayer. This contrasts with the more hydrophilic di- and trivalent cation complexes of TBP, which move from the “interface” to the aqueous phase and induce important solvent mixing. Simulations on the uncomplexed Cs+Pic salt reveal the interfacial activity of the Pic anion, widely used in extraction experiments. Some systems are also compared at the chloroform/water interface simulated in the same conditions.

Article information

Article type
Paper
Submitted
07 Sep 2000
Accepted
06 Nov 2000
First published
20 Dec 2000

Phys. Chem. Chem. Phys., 2001,3, 647-656

Importance of interfacial phenomena in assisted ion extraction by supercritical CO2: a molecular dynamics investigation

R. Schurhammer, F. Berny and G. Wipff, Phys. Chem. Chem. Phys., 2001, 3, 647 DOI: 10.1039/B007238I

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements