Francesca Ingrosso, PhD
MCFHC HDR
(Associate Professor of Chemistry)
I am a faculty member at the Université de Lorraine working in the Laboratoire de Chimie et Physique Théoriques, in Nancy.
Our research focuses on modeling solvation at a molecular level. We are particularly interested in complex environments and time dependent phenomena. Molecular properties and reactivity are studied by means of quantum chemistry, molecular dynamics as well as multi-scale techniques.
HIGHLIGHTS
The 2024 workshop of the SolvATE network will take place in Dijon on the 25th and 26th of November.
Structural and Electronic Properties of Novel Azothiophene Dyes: A Multilevel Study Incorporating Explicit Solvation Effects by L Vautrin, A Lambert, F Mahdhaoui, R El Abed, T Boubaker, F Ingrosso
Molecules 29 (17), 4053, 2024.
Mohamed Houssein Mohamed successfully defended his PhD in September. Congratulations!
CURRENT PROJECTS
Supercritical solvation
Solvents in the supercritical phase become increasingly used in sustainable chemical processes. Understanding how the thermodynamical properties of the supercritical phase can affect the physical chemical properties and the reactivity of species that are dissolved in such media is a still challenge. Indeed, a molecular level is required to understand the peculiar solute-solvent interactions in this region of the phase diagram. Theoretical approaches using quantum chemistry, molecular dynamics and hybrid strategies can thus represent efficient ways to tackle a microscopic description of the system. We are now treating reactivity in the supercritical phase, with a particular attention to the effects to to local inhomogeneities.
Solvation dynamics
Unraveling the nature of the interactions taking place after a perturbation in the solute-solvent equilibrium is key to a better knowledge of chemical and biochemical reactivity, photochemical processes, time resolved spectroscopy. We are interested in the solvent relaxation after an electronic excitation within the solute as well as in the energy relaxation following vibrational excitation. The techniques that we use range from nonequilibrium statistical mechanics to Born Oppenheimer molecular dynamics.
Solvation in nanoconfined systems
We have recently got involved in a new research project focusing on the properties of nanoconfined systems. In collaboration with experimentalists, we are now investigating the interlamellar region within clay-like materials.
Solubilizers
In collaboration with experimentalists, we have explored the possibility of using cyclodextrins as solubilizers of polar molecules in supercritical carbon dioxide. With our joint approach, we were able to synthesize and characterize the first inclusion complex displaying a -cyclodextrin as a host in this medium.
Interdisciplinary research on the terminology of Chemistry
Thanks to the collaboration with Prof. A. Polguère, we are investigating the lexical network of Chemistry using advanced lexicography techniques. In addition, we are focusing on the deformation of the technical language of Green Chemistry in the context of public debates and discussions.
