Selective Extraction of Cesium at Tracer Level Concentration from a Sodium Nitrate Solution with Calix-Crowns. Molecular Modeling Study of the Cs+/Na+Selectivity
| Autor: | Alessandro Casnati, Zouhair Asfari, J.-F. Dozol, Véronique Lamare, Rocco Ungaro, Christophe Bressot, Jacques Vicens |
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| Rok vydání: | 1997 |
| Předmět: |
Cesium Isotopes
Molecular model Chemistry Process Chemistry and Technology General Chemical Engineering Sodium Inorganic chemistry Extraction (chemistry) chemistry.chemical_element Filtration and Separation General Chemistry chemistry.chemical_compound Sodium nitrate Liquid–liquid extraction Calixarene Selectivity |
| Zdroj: | Separation Science and Technology. 32:175-191 |
| ISSN: | 1520-5754 0149-6395 |
| DOI: | 10.1080/01496399708003193 |
| Popis: | 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, we 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/lignad complementarity and can explain the relative performances in Na+ 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. |
| Databáze: | OpenAIRE |
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