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Accueil > Séminaires > Année 2021 > Séminaire de Simone Pezzotti (19 oct. 2021)

Séminaire de Simone Pezzotti (19 oct. 2021)

Department of Physical Chemistry II, Ruhr University Bochum, Germany

par Martrenchard-Barra Séverine - 5 octobre 2021 (modifié le 8 octobre 2021)

Le séminaire sera accessible dans l’amphi (dans la limite de 48 auditeurs)

Solvation and hydrophobic effects at solid-liquid and biological interfaces from Molecular Dynamics and vibrational spectroscopies

Solvation and hydrophobic effects are nowadays well appreciated as key driving forces for an enormous number of natural and industrial processes. Few examples are biological self-assembly and molecular recognition (1), solvent-mediated catalysis of organic reactions (2), phase separation processes (3), and electrochemistry (4). At the solid-liquid and biological interfaces where these processes take place, a subtle balance between polar and hydrophobic interactions dictates thermodynamics and reactivity.(5)
Today, I will illustrate some of the potentialities of combining Molecular Dynamics simulations and vibrational spectroscopies in order to rationalize how such a balance is tuned by the chemical composition, the local morphology and the topology of the solvated surfaces and molecules. In particular, I will present some of our recent achievements and on-going works on the peculiar properties that water, the most abundant solvent on Earth, exhibits at the interface with solutes and extended surfaces. The combined theoretical-experimental approach allows directly connecting structural, spectroscopic and thermodynamics properties, providing insights on how solvation and hydrophobic driving forces can be manipulated.

1. D. Chandler, Interfaces and the driving force of hydrophobic assembly. Nature 437, 640–647 (2005).
2. Minakata S., Komatsu M. Organic reactions on silica in water. Chem. Rev. 109, 711–724 (2009).
3. Farrokhpay S. The significance of froth stability in mineral flotation–A review. Adv. Colloid Interface Sci. 166, 1–7 (2011).
4. Limmer D.T., Willard A.P., Madden P., Chandler D., Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic. Proc. Natl. Acad. Sci. U.S.A. 110, 4200–4205 (2013).
5. Monroe J., Barry M., De Stefano A., Gokturk P.A., Jiao S, Robinson-Brown D., Webber T, Crumlin E.J., Han S., Shell M.S. Water Structure and Properties at Hydrophilic and Hydrophobic Surfaces. Annu. Rev. Chem. Biomol. Eng. 11, 523-557 (2020).