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My research activity is focused on the application of molecular modeling techniques (mainly based on conventional force fields) to adsorption and separation problems of polluting gas molecules in porous materials, such as Metal-Organic Frameworks "MOFs", zeolites and hybrid membranes, constituted by the association of a MOF and a polymer. In parallel, I also study the diffusion of ions (protons) in MOFs, for applications in the field of fuel cells.
Another aspect of my activity focuses on the study of materials with thermoelectric properties, combining classical and quantum methods. The data obtained will then be used to feed databases in a "Machine Learning" approach, applied to the design of materials with optimized thermoelectric properties.
I. By the way
- Since 09/2008: Associate Professor, National School of Chemistry of Montpellier, Charles Gerhardt Institute, UMR 5253, Montpellier
- 10/2007 – 08/2008 : Scientist (Consultant), Accelrys Ltd, Cambridge, United Kingdom
- 01/2006 – 10/2007 : Post-doctoral researcher, PMDP Team, UMR 5253, University of Montpellier 2, Montpellier (Pr. G. Maurin)
- 07/2004 – 12/2005 : Post-doctoral researcher, Department of Chemical Engineering, University of California, Santa Barbara, California, USA (Dr. J. Eckert, Pr. S.L. Scott)
- 12/2002 – 06/2004: Post-doctoral researcher, The Davy Faraday Research Laboratory, Royal Institution of Great Britain, London, United Kingdom (Pr. B. Slater)
- 09/1999 – 11/2002: PhD in theoretical chemistry, physics and molecular modelling (PhD), The Davy Faraday Research Laboratory, Royal Institution of Great Britain, and University College London, London, United Kingdom (Dr. R.G. Bell)
Teachings & Responsibilities
Head of teaching quantum mechanics, theoretical chemistry and molecular modeling at ENSCM
- Lectures and Tutorials in Quantum Mechanics in 1st year of engineering school
- Practical work in 1st year of engineering school: Theoretical Chemistry, Theoretical Chemistry and Molecular Modeling Techniques
- Elected member of the ENSCM Scientific Council (since 2019)
- Member of the Steering Committee of the MUSE Project "Chemical English"
- ENSCM Documentary Resources Delegate (since 2021)
Ii. Research activities
Study of the effect of the structure and composition of the material on its performance in separation of gas mixtures
One of the advantages of molecular modeling methods is the possibility of obtaining an atomic-scale image of the systems studied. In the case of porous materials used for gas mixture separation, these methods make it possible to predict the adsorption selectivity of one component of the mixture with respect to another, and to identify an adsorption mechanism from the intermolecular interactions involved. The topology of the material can also play an important role in performance. The figure opposite illustrates a Monte Carlo simulation work using force fields. It is found that in the case of a mixture of n-hexane / 2,2-dimethylbutane, or n-hexane / benzene, the MOF structure UiO-66 selectively adsorbs the non-linear molecules, allowing linear molecules to pass through. This result was corroborated by chromatography experiments.
- Adsorption of molecules (Volatile Organic Compounds, VOCs, CO2, CH4, H2, N2, alkanes, alkenes) in zeolitic materials and MOFs by the Monte Carlo method in the Canonical and Grand Canonical sets.
- Diffusion of adsorbed species (VOCs, CO2, CH4, H2, N2, alkanes, alkenes, ions…) in zeolithic materials and MOFs by Molecular Dynamics
- Derivation of interaction potentials (force fields) for the description of interactions molecule (or ion) – network
- Study of ion mobility in materials with thermoelectric properties
- The application of Machine Learning to the design of optimized thermoelectric materials
- The application of Machine Learning to the design of materials for the adsorption and separation of gas mixtures
Collaborations & Contracts
Main current collaborations
- Pr. P. Trens (Institut Charles Gerhardt, Montpellier): Studies of the adsorption of alkanes and alkenes in MOFs.
- Dr. Fabrice Salles (Institut Charles Gerhardt, Montpellier): Modeling proton mobility in MOFs by molecular dynamics.
- Pr. Philippe Jund (Charles Gerhardt Institute, Montpellier): Application of Machine Learning to the Design of Thermoelectric Materials.
Iii. Scientific production