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.
Since 2018, I am the director of SolvATE, the French network on solvation.
HIGHLIGHTS
A. Lambert and F. Ingrosso, A Molecular Dynamics Study of the Solvation Properties of Sugars in
Supercritical Carbon Dioxide, 2025 accepted.
Our International Research Partnership with the ICCOM in Pisa has been funded by the LUE program! A joint PhD position is now available (for a PhD starting on 01/10/2025).
M. Houssein Mohamed, L. Belloni, D. Borgis, F. Ingrosso, A. Carof Molecular integral equations theory in the near critical region of CO2 https://doi.org/10.1016/j.molliq.2024.126623
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 study the properties of nanoconfined systems, focusing on the structure and the dynamics of 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. We have recently extended our study to cyclodextrins substituted with different CO2-philic groups.
Interdisciplinary research on the terminology of Chemistry
Thanks to the collaboration with Prof. A. Polguère, we investigated the lexical network of Chemistry using advanced lexicography techniques. In addition, we focused on the deformation of the technical language of Green Chemistry in the context of public debates and discussions.
