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Accueil du site > Pages Personnelles > Galimberti Daria Ruth

Galimberti Daria Ruth




Post-Doc (University of Évry)

Mail : dariaruth.galimberti_at_univ-evry.fr

Phone : +33 (0) 1-69-47-41-42

Fax : +33 (0) 1-69-47-76-55 (secretary)

Office : 01S05 Maupertuis building



Resume

Daria Ruth Galimberti is post-doc in the group of Prof Marie-Pierre Gaigeot. It is funded by ANR-DFG-DYNAWIN (2016-2019) and focuses on the use of different state-of-the-art computational techniques (especially DFT-based MD) for the investigation of the structural and vibrational properties of complex inhomogeneous interfacial systems.

In particular, based on spectroscopic marker bands, our target is to unravel the structure of water at the interface with oxides, degree of crystallinity of surfaces in contact with water, surfaces protonation states, recognition of defects, adsorption and solvation geometries of electrolytes or (in)organic molecules at surfaces, existence and structure of electric double layers.

Research projetcs

- Characterization of aqueous interfaces

  • Characterization of aqueous interfaces by combining DFT based molecular dynamics (DFT-MD) simulations and vibrational Sum Frequency Generation Spectroscopy (vSFG)

Collaboration with Simone Pezzotti (PhD), ANR-DFG-DYNAWIN

A new universal methodology has been developed in synergy between DFT-MD simulations and vSFG spectroscopy to disentangle second and third order contributions to vSFG, arising from different water layers at charged aqueous interfaces, fully ab-initio on the basis of water structural properties only[1]. With a first application of our methodology to air-water interfaces, a specific interfacial H-Bond structure has been discovered at the water surface : a 2-Dimensional H-Bond Network (2DN)[2]. These findings have been generalized and the 2DN structure has been found to be systematically the stable water arrangement at the interface with hydrophobic surfaces/media, with water thus exhibiting similar structural and dynamical properties at all such interfaces.

  • Collaboration with experimentalists :
    • Group of Dr. E. Backus (Max Planck Institute for Polymer Research, Mainz, Germany)
    • Group of Prof Y.R. Shen (U.C. Berkeley, USA)
    • Group of Prof. E. Borguet (Temple University, Philadelphia,USA)
  • PEPtide BOND formation at the air/water interface

Collaboration with Flavio Siro Brigiano (PhD) & Simone Pezzotti (PhD) , PRACE project

We apply First Principles Molecular Dynamics (FP-MD) simulations in order to provide a detailed comprehension of why the air/water interface is a unique environment for the peptide bond formation. Our theoretical investigations focus on structural properties at the air/water interface containing amino acids and the Cu2+ catalyst, and on the relationships between structural properties and the chemical reaction mechanisms and energetics for the peptide bond formation. Our simulations treat the reactions both at the air/water interface and in the bulk liquid water, in order to fully rationalize what the air/water environment allows and what the liquid water environment does not.

  • Collaboration with experimentalists :
    • Group of Prof. V. Vaida (Boulder University, Colorado, USA)
  • Water splitting at the Cobalt oxide aqueous interface

Collaboration with Fabrizio Creazzo (PhD), LABEX CHARM3AT Univ. Paris-Saclay

We propose to apply FP-MD simulations to model cobalt oxide/water interfaces and characterize them in terms of interfacial structure (solid surface and interfacial water), dynamics and chemical reactivity (e.g. adsorption and dissociation of interfacial water, transfers of protons, H-bond environments, speciation, orientation of surface hydroxyls, effect of electric field, etc.). The target is to investigate the role of the cobalt oxides as a catalyst for the water splitting and how liquid water at the interface can be involved in the overall processes.

  • Collaboration with experimentalists
    • Group of Prof. P. Allongue (Ecole Polytechnique, Université Paris-Saclay, France)

- New theoretical tools for the prediction and assignment of IR, Raman and vSFG from DFT-MD simulations

We are developing and implementing theories for the prediction of IR, Raman and SFG spectra from the Atomic Polar Tensor (APT) and Raman tensor correlation functions. This new methodology allows reducing the time required to run simulations and allows to handle larger systems[5]. It also provides the means for the exploration of the THz domain[6] (1-200 cm-1).

  • Collaboration with theoreticians
    • C. Castiglioni, A. Milani, M.Tommasini (Politecnico di Milano, Italy)

- Prediction of the IR spectra of Gas-Phase clusters for the interpretation of experimental action spectroscopy experiments

Collaboration with Flavio Siro Brigiano (PhD)

Collaboration with Group of Prof. Castiglioni C. (Politecnico di Milano, Italy)

In particular combining DFT static calculations, DFT-MD simulations and DFT-MD metadynamics, the influence of Argon and D2 tagging on the hydrogen bond network in Cs+(H2O)3has been analysed[7].

  • Collaboration with experimentalists
    • Group of Prof. J.M. Lisy (USA)
    • Group of Prof. K. R. Asmis (Universität Leipzig, Germany)

Publications to date

1. Pezzotti, S., Galimberti, D.R., Shen, Y. R., Gaigeot, M. P. Structural definition of the BIL and DL : a new universal methodology to rationalize non-linear X^(2)(w) SFG signals at charged interfaces, including X^(3)(w)contributions Phys. Chem. Chem. Phys, 20(7), 5190-5199 (2018)
2. Pezzotti, S., Galimberti D.R., Gaigeot, M.P. A 2D H-Bond Network as Topmost Skin to the Air-Water Interface. J. Phys. Chem. Lett. 8 (2017) 3133
3. Serva A. ; Pezzotti S. ; Bougueroua S. ; Galimberti D. R. ; Gaigeot, M.-P. Combining ab-initio and classical molecular dynamics simulations to unravel the structure of the 2D-HB-network at the air-water interface. J. Mol. Struct. 1165 (2018) 71 - 78
4. Pezzotti, S. ; Galimberti, D. R. ; Shen, Y. R., Gaigeot, M.-P. submitted to J. Phys. Chem. C (2018)
5. Galimberti D.R Milani A., Tommasini M., Castiglioni C., Gaigeot M. P. Combining static and dynamical approaches for infrared spectra calculations of gas phase molecules and clusters J. Comp. Theo. Chem. 13 (2017) 3802
6. Conti Nibali V., Pezzotti S., Sebastiani F., Galimberti D.R, Schwaab G., Heyden M.,Gaigeot M. P., Havenith M. Wrapping up hydrophobic hydration – interfacial alcohol water interface resembles air water interface Submitted (May 2018)
7. Tim Esser,Harald Knorke, Flavio Siro-Brigiano, Daria Ruth Galimberti, Knut R. Asmis, Marie-Pierre Gaigeot* James M. Lisy Submitted
8. Cyran J.D., Donovan M.A., Vollmer D., SiroBrigiano F., Pezzotti S., Galimberti D.R., Gaigeot M.P., BonnM., Backus E.H.G. Molecular Hydrophobicity at a Hydrophilic Surface Submitted (May 2018)
9. Galimberti D. R., Milani A., Gaigeot M. P., Radice S., Tonelli C., Picozzi R., Castiglioni C. Static vs dynamic DFT prediction of IR spectra of flexible molecules in the condensed phase : The (ClCF 2 CF (CF 3) OCF 2 CH 3) liquid as a test case, Spectrochimica Acta Part A 183 (2017) 195.
10. Galimberti D.R., Milani A., Maschio L., Castiglioni C. Intermolecular modulation of IR intensities in the solid state. The role of weak interactions in polyethylene crystal : A computational DFT study, J. Chem. Phys. 145.14 (2016) : 144901.
11. Galimberti D.R., Quarti C., Milani A. Polymorphism of even nylons revisited through periodic quantum chemical calculations Polymer 67 (2015) 167.
12. Milani A. and Galimberti D.R. Polymorphism of Poly(butylene terephthalate) Investigated by Means of Periodic Density Functional Theory Calculations Macromolecules 47, (2014) 1046.
13. Galimberti D.R. and Milani A. Crystal Structure and Vibrational Spectra of Poly(trimethylene terephthalate) from Periodic Density Functional Theory Calculations J. Phys. Chem. B 118 , 1954 (2014)
14. Galimberti D.R., Milani A., Castiglioni C. Infrared intensities and charge mobility in hydrogen bonded complexes J. Chem. Phys., 139, 074304 (2013)
15. Galimberti D.R., Milani A., Castiglioni C. Charge mobility in molecules : charge fluxes from second derivatives of the molecular dipole J. Chem. Phys., 138, 164115 (2013).
16. Galimberti D.R., Quarti C., Milani A., Civalleri B., Castiglioni C. IR spectroscopy of crystalline polymers from ab-initio calculation : Nylon 6,6 Vibrational Spectroscopy, 66, 83 (2013)
17. Milani A., Galimberti D.R., Castiglioni C., Zerbi G. Molecular charge distribution and charge fluxes from Atomic Polar Tensors : The case of OH bonds J. Mol. Struc., 976, 342 (2010)