Séminaire de Simone Pezzotti

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, solvent-mediated catalysis of organic reactions, phase separation processes, and electrochemistry. At the solid-liquid and biological interfaces where these processes take place, a subtle balance between polar and hydrophobic interactions dictates thermodynamics and reactivity.
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.