| Ph.D. CEA/DEN Tel: +33 4 66 79 Fax: +33 4 66 79 76 11 e-mail: thanhnghi.nguyen ad cea.fr |
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Ph.D. student CEA/Nuclear Energy Division |
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Master 2 "Catalysis and Processes" Ecole Centrale de Lille jointly accredited by IFP-School, ENSCL, and University Lille 1 |
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– Licence 3 in Physical Chemistry (2010), University of Toulon (France) – Ingénieur Génie Chimique – Pétrole et Gaz (2011), Ecole Polytechnique and University of Danang (Vietnam) |
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Bachelor, Danang (Vietnam) |
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10/2012 – 10/2015 |
Ph.D. Thesis (University Montpellier 2) at Laboratory Mesoscopic Modelling and Theoretical Chemistry (ICSM) |
Supervisor: Pr. J-F. Dufrêche
Collaborations: M. Duvail, Ph. Guilbaud (CEA Marcoule / DRCP)
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Recycling methods for heavy metals often rely on equilibria between phases. In these processes such as the liquid-liquid extraction, the metal is selectively transfered from an aqueous phase to an organised organic phase. The separation between elements relies on the affinity differences for both solutions. Modelling such process is complex since different scales of description and various effects have to be taken into account: electrostatic force, solvation effects, importance of the complexation, extractant molecules aggregation, etc. |
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In this context, the thesis focus mainly on the aqueous phase by studying molecular ions in solution. This study aims at providing a realistic thermodynamics description of the process from a molecular approach. To this end, the McMillan-Mayer approach is used. First, electrolytes modelled are the uranyl chlorides and nitrates.
[2] Thermodynamics of Associated Electrolytes in Water: Molecular Dynamics Simulations of Sulfate Solutions
M. Duvail, A. Villard, T. N. Nguyen, and J.-F. Dufrêche. J. Phys. Chem. B 119, 11184 – 11195 (2015)
[1] Multi-scale modelling of Uranyl chloride solutions
T. N. Nguyen, M. Duvail, A. Villard, J. J. Molina, Ph. Guilbaud, and J.-F. Dufrêche. J. Chem. Phys. 142, 024501 – 11 (2015)
