Teaching and Research Assistant «Maître de conférences» – Université P. et M. Curie-Paris 6
Molecular dynamics applied to ionic liquids used in production, storage and transport of energy applications.
Objects and context
I work on ionic liquids, distinguishing three categories:
- hydrogen fluoride liquid solutions
- molten salts at high temperature
- room temperature ionic liquids (RTIL)
These systems are involved in various applications: nuclear energy (fluorine generation, radioactive wastes treatment, Generation IV reactors), concentration thermal solar energy (coolants), and fuel cells (and accumulators):
To go from laboratory experiments to commercial/industrial use, we face the same challenges:
- the compute the transport properties of the fluids (electrical conductivity, viscosity, self-diffusion), and to understand the key factors allowing the optimization.
- to estimate of thermodynamical properties requested by process modelling and ingeneering.
- to define speciation (i.e. characterize and quantify species formed) in these material: this is crucial in many situations
— use of molten salts for nuclear wastes separation
— impurities precipitations during processes operation
— materials corrosion
- to estimate the chemical potentials of the solutes, of the solvent
to define and compute acidity in the media.
The above cited goals can be reached using molecular dynamics. Quantum molecualr dynamics is necessary to deal with reactivity, but only classical molecular dynamics allows computation of transport properties. It requires carefully parametrized models, which can be obtained thanks to quantum molecular dynamics.
These works are (or have been) supported by:
- Comurhex (Areva group)
- CNRS program PACE:
— Molten Salt Reactor (MSR) program
— GdR Paris (Research group on Actinides chemistry in solutions)
— GdR Gédépéon
- CLIPPAC project, part of ANR PAN-H (ANR=National Research Agency)
- European High Performance Computing Program HPC-Europa
- inside the lab : H. Groult, M. Salanne
- outside the lab :
— P.A. Madden (univ. Edimbourg)
— G. Ciccotti (univ. la Sapienza, Rome)
— M.L. Klein (univ. Pennsylvanie)
— C. Bessada et A.-L. Rollet (CRMHT Orléans, CNRS)
Co-laureate in 2007 with V. Marry (speaker), B. Rotenberg, N. Malikova, M. Salanne, J.-F. Dufrêche, and prof. P. Turq of the Price of the magazine “La Recherche” topic “Energy”, sponsored by Areva group. La Recherche is the largest French language science magazine.
2002-2004 : Member of the Analysis Comitee #11a (nuclear energy in the future), part of the Energy Program of CNRS.
2004 : Member of the Independant Technology Review Group (ITRG) for the Next Generation Nuclear Plant (NGNP) for the INEEL, now Idaho National Laboratory (INL), operated for the U.S. Department of Energy.
- at L1 level:
— LXCX, “scientific culture” lecture , topic “Energy and Environment”
— LC103, lab session in chemistry, “Chemistry and Society”
- at L2 level
— LC211, lecture “Environmental issues of energy production”
— LC102, lab session in solutions chemistry, for the students of the common Sciences-Po/UPMC course.
- At ENSCP :
— TD group theory
— TD statistical physics
— computer science projects supervision (C language).
- at M1: ENS, tutorials of molecular dynamics.
Computer science, computers programing and management