Selective extraction of cesium at tracer level concentration from a sodium nitrate solution with calix-crowns. Molecular modeling study of the Cs{sup +}/Na{sup +} selectivity

Journal Article · Wed Jan 01 04:00:00 EST 1997 · Separation Science and Technology

DOI:https://doi.org/10.1080/01496399708003193· OSTI ID:471743

Lamare, V; Bressot, C; Dozol, J F ^[1]; Vicens, J; Asfari, Z ^[2]

---

1. CEA Cadarache, St. Paul lez Durance (France)
2. Industries Chimiques de Strasbourg (France); and others

Calix[4]arene mono- and bis-crown6 in the 1,3 alternate conformation are highly selective extractants for cesium towards sodium in an acidic liquid waste. Extraction and selectivity are related to complexation properties which can be studied by Molecular Dynamics techniques. In this paper, the authors describe the results of Molecular Dynamics simulations in an explicit water phase for four complexes of 1,3-alternate mono- and bis-crown-calix[4]arenes. The structural features obtained are interpreted on the basis of cation/ligand complementarity and can explain the relative performances in Na{sup +} and Cs{sup +} extraction for the compounds simulated. The relative free energy of binding can be computed and is in a semi-quantitative agreement with complexation data in an homogeneous medium.

• Sponsoring Organization: USDOE
• OSTI ID: 471743
• Report Number(s): CONF-951057--
• Journal Information: Separation Science and Technology, Journal Name: Separation Science and Technology Journal Issue: 1-4 Vol. 32; ISSN 0149-6395; ISSN SSTEDS
• Country of Publication: United States
• Language: English

Related Subjects

05 NUCLEAR FUELS
40 CHEMISTRY
CESIUM
CROWN ETHERS
EXTRACTION
MATHEMATICAL MODELS