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Accueil > FR > Actualités

Séminaire de Manuel Ruiz-Lopez

par Manuel GOUBET - publié le

Computer simulations of chemical processes at the air-water interface and atmospheric implications.

Manuel F. Ruiz-López
SRSMC, University of Lorraine-CNRS, Vandoeuvre-les-Nancy, France.

The understanding of heterogeneous processes and multiphase chemical reactions in aerosols and water droplets is a challenging and important issue because such processes are believed to play a significant role on the overall troposphere chemical balance. However, experimental and theoretical studies on this topic are still scarce.
In a series of recent papers [1-3], we have analyzed solvation effects at the air-water interface using a combined quantum/classical Molecular Dynamics approach. We have found that the electronic properties of the adsorbed species at the interface may indeed be remarkably different from their properties in gas phase and also in bulk water. In this seminar, some results for several reactive oxygen species and their atmospheric implications will be discussed.

[1] Martins-Costa M.T.C., Anglada J.M., Francisco J.S. and Ruiz-López M.F., Angew. Chem. Int. Ed., 2012, 51, 5413.
[2] Martins-Costa M.T.C., Anglada J.M., Francisco J.S. and Ruiz-López M.F., J. Am. Chem. Soc., 2012, 134, 11821.
[3] Anglada J.M., Martins-Costa M.T.C., Ruiz-López M.F., and Francisco J.S., Proc. Natl. Acad. Sci. USA, 2014, 111, 11618–11623.