Europium (III) extraction by BTP ligands toward ionic liquids: interfacial and mechanistic aspects studied by molecular dynamic
Description
Liquid/Liquid extraction and complexation are complex multi-step processes that involve interfacial phenomena. We have studied the Eu3+ extraction (from aqueous Eu(NO3)3 or Eu(Tf2N)3 containing solutions) by bis-1,2,4-triazinyl pyridine (BTP) ligands toward two ILs ([BMI][Tf2N] or [OMI][Tf2N]), or octanol. Why is extraction to ILs is more efficient than to classical organic solvents? What happens at the interface before and during the extraction? What is the sequence of Eu3+ complexation? Where is the meeting region of L and Eu3+? How to functionalize the ligand to make it surface active? To answer those questions, we simulated by classical MD and PMF calculations IL/Water or Octanol/Water biphasic solutions with or without solutes, and determined the distribution of key species, and their free energy of transfer from the water to the IL or octanol phase. The results have been compared to the available experimental ones, including those obtained in the ANR PROfILE project. (author)
Abstract (French)
L'extraction liquide/liquide et la complexation d'ions correspondent a des processus multi-etapes complexes mettant en jeux des phenomenes interfaciaux non elucides. Nous etudions ici l'extraction de Eu3+ a partir de solution aqueuses de Eu(NO3)3 ou de Eu(Tf2N)3 par des ligands bis-1,2,4-triazinyl pyridine (BTP) vers deux LI ([BMI][Tf2N] et [OMI][Tf2N]), ainsi que vers l'octanol. Pourquoi l'extraction vers des LI est-elle plus efficace que vers les milieux organiques classiques ? Que se passe-t-il a l'interface avant et lors de l'extraction ? Quelle est la sequence de complexation ? Quel est le lieu de rencontre de L et Eu3+ ? Comment fonctionnaliser le ligand pour le rendre plus tensioactif ? Pour repondre a ces questions, nous avons simule par dynamique moleculaire et calculs de PMF (potentiel de force moyenne) des solutions biphasiques LI/Eau ou Octanol/Eau avec ou sans solute, et y avons etudie la distribution des differentes especes en solution, ainsi que leur energie libre de transfert de la phase aqueuse vers la phase LI ou Octanol. Les resultats obtenus sont compares a ceux experimentaux, incluant ceux obtenus dans le cadre du projet ANR PROfILE. (auteur)
Files
Restricted
The record is publicly accessible, but files are restricted to users with access.
Additional details
Additional titles
- Original title (French)
- Extraction d'Europium (III) par des ligands BTP vers des Liquides Ioniques: Aspects interfaciaux et mecanistiques etudies par Dynamique Moleculaire
Publishing Information
- Imprint Pagination
- 197 p.
- Report number
- FRNC-TH--13657
INIS
- Country of Publication
- France
- Country of Input or Organization
- France
- INIS RN
- 53124867
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Resource subtype / Literary indicator
- Thesis
- Descriptors DEI
- AQUEOUS SOLUTIONS; BINARY MIXTURES; COMPUTERIZED SIMULATION; EUROPIUM COMPLEXES; EUROPIUM IONS; EUROPIUM NITRATES; FREE ENERGY; INTERFACES; ION EXCHANGE; LIGANDS; MOLECULAR DYNAMICS METHOD; MOLTEN SALTS; OCTANOLS; PH VALUE; PYRIDINES; SOLVATION; SOLVENT EXTRACTION; STOICHIOMETRY; SURFACE TENSION
- Descriptors DEC
- ALCOHOLS; AZINES; CALCULATION METHODS; CHARGED PARTICLES; COMPLEXES; DISPERSIONS; ENERGY; EUROPIUM COMPOUNDS; EXTRACTION; HETEROCYCLIC COMPOUNDS; HOMOGENEOUS MIXTURES; HYDROXY COMPOUNDS; IONS; MIXTURES; NITRATES; NITROGEN COMPOUNDS; ORGANIC COMPOUNDS; ORGANIC NITROGEN COMPOUNDS; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES; RARE EARTH COMPLEXES; RARE EARTH COMPOUNDS; SALTS; SEPARATION PROCESSES; SIMULATION; SOLUTIONS; SURFACE PROPERTIES; THERMODYNAMIC PROPERTIES
Optional Information
- Notes
- 225 refs.; Available from the INIS Liaison Officer for France, see the INIS website for current contact and E-mail addresses