[00.4] Book: CALIXARENES FOR SEPARATIONS, 2000, ACS Symposium Series 757, pp. 71-85.

Interfacial features of assisted liquid-liquid extraction of uranyl and cesium salts: a molecular dynamics investigation.

Marc Baaden, Frederic Berny 1, Nicolas Muzet 1, Laurent Troxler 1, Georges Wipff1,*


We report molecular dynamics studies on the interfacial behavior of species involved in the assisted liquid-liquid extraction of cesium and uranyl cations. The distribution of uncomplexed Cs+Pic- and UO2(NO3)2 salts is first described at the water/chloroform interface, where they are found to remain adsorbed, contrary to expectations from extraction experiments. The question of synergistic effects is addressed by simulating these calixarenes at a TBP saturated interface (TBP = tributylphosphate). Finally, in relation with the extraction of uranyl by TBP, we report a computer demixing experiment of a "perfectly mixed" ternary water / chloroform / TBP mixture containing 5 UO2(NO3)2 molecules. The phase separation is found to be rapid, leading to the formation of a TBP layer between the aqueous and organic phases and to spontaneous complexation of the uranyl salts by TBP. The complexes formed are not extracted to chloroform, but remain close to the water/organic phse boundary. The simulations reveal the importance of interfacial phenomena in the ion extraction and recognition process.

Online Access

(TXT)Article 2000.4 (ACS Symposium Series book)


Correspondence should be addressed to Prof. G. Wipff.

  1. Univ Strasbourg 1, CNRS, UMR 7551, Inst Chim, 4 Rue B Pascal, F-67000 Strasbourg, France.