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Spéciation moléculaire et supramoléculaire dans les phases organiques : couplage entre DXPA et simulations de dynamique moléculaire

Abstract : In order to better understand the mechanisms involved in the extraction processes, molecular and supramolecular speciation studies have been performed combining molecular dynamic simulations with experimental investigations (EXAFS, VPO and SWAXS) in organic phases containing a malonamide. This study provides a new understanding of the structural evolution of the organic solution driven by Ln(III) cations extraction, that could account for the non-classical behaviours of the organic phases. Extraction occurs initially by complexation of a cation with the ligands available in the organic phase (nitrate, water and DMDOHEMA), leading to the formation of malonamides aggregates. With increasing Ln(III) concentrations, reverse micelle clusters are formed and may attract each other to form larger polynuclear aggregates.
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Philippe Guilbaud, L. Berthon-Nigond, D. Gomes-Rodrigues, Olivier Diat, R.-J. Ellis. Spéciation moléculaire et supramoléculaire dans les phases organiques : couplage entre DXPA et simulations de dynamique moléculaire. SCF15 - Congrès 2015 de la Société Chimique de France: Chimie et transition énergétique, Jul 2015, Lille, France. ⟨cea-02506789⟩

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