PhD: AIMD/DFT-MD for the simulation of electrochemistry at aqueous interfaces and coupling to spectroscopies in operando conditions
Université Paris-Saclay
Nonprofit organization, Browse similar opportunities
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Nonprofit organization, Browse similar opportunities
PhD Supervisor: Professor Marie-Pierre GAIGEOT
Contacts: mgaigeot@univ-evry.fr, See also http://mpgaigeot-research.fr/
Research Group ‘Theory & Modeling’ Laboratory LAMBE UMR 8587, Laboratoire Analyse et Modélisation pour la Biologie et l’Environnement, Université d’Evry val d’Essonne, Blvd F. Mitterrand, Bat Maupertuis, 91025 EVRY & Université Paris-Saclay – France
The PhD work will consist in applying ab initio molecular dynamics simulations AIMD/DFT-MD to simulate electrochemical aqueous interfaces in order to extract structural, dynamical and vibrational spectroscopic properties of metal/liquid water interfaces in operando conditions. The electrochemical conditions are non-trivial to set-up in the quantum representation. There are currently few developed theoretical methods that will be tested and assessed in this work. Our central focus is to make the link between the structure at the interface between the metal surface and the liquid water with SFG (Sum Frequency Generation) and THz-IR spectroscopic signatures that can both be probed at interfaces. Our group is expert in the theoretical modeling of these linear and non-linear spectroscopic signals from AIMD/DFT-MD trajectories. Our simulations will be coupled to spectroscopic experiments performed by some of our collaborators: Prof P. Petersen at the University of Bochum-Germany, Prof M. Havenith at the University of Bochum-Germany, Prof W. Liu and Prof Y.R. Shen at the Fudan University in Shanghai-China and UC Berkeley-USA, and with the electrochemistry group of Prof K. Tschulik at the University of Bochum-Germany. The electrochemical systems of interest for the applications are typically related to the CO2 reduction for improving this electrocatalysis process at metal/liquid water interfaces.
The package CP2K is used for the AIMD simulations, codes developed in our group are used for the analyses and the extraction of structural/dynamical/spectroscopic/reactivity properties from the trajectories. For those interested, theoretical developments can be considered and/or development of codes for trajectory analyses. Developments in synergy with Graph Theory and AI are part of this project for those interested.
Our group is internationally recognized in AIMD/DFT-MD simulations of solid/liquid interfaces. The following references illustrate some of our recent original works and innovative developments in the field of interfaces and in the field of theoretical SFG spectroscopy [J. Am. Chem. Soc. 142:6991-7000 (2020), PNAS 116:1520(2019), Phys. Chem. Chem. Phys. 21:22188-22202 (2019), J.Chem.Phys. 150:041721(2019), Phys.Chem.Chem.Phys. 20:5190(2018), Minerals 8:305(2018), J.Phys.Chem.Letters 8:3133(2017), J.Phys.Chem.C. 120:14034(2016)].
Our group is composed of 5 permanent academic researchers, 1 Engineer in informatics, 4 PhDs (Chinese, Italians, French), 1 Post-Doc, M1/M2 Master students, foreign visitors. Our group is internationally recognized and funded by several French national ANR and LABEX research programs, e.g., bilateral ANR-NSF/USA, ANR-DFG/Germany & LABEX CHARM3AT. Our University is a member of the larger University Paris-Saclay. The city of Evry is located 45’ from the center of Paris via RER D train line or 30’ from Paris-Saclay via bus. The University is 2’ walk from the RER station Evry-Courcouronnes. See https://www.univ-evry.fr/accueil.html for more practical details.
Some illustrations from recent works:
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