Dear Colleagues,

please find below an annoucement for a post doc position in our group at the Université Paris-Est Marne-La-Vallée:


Title: Modeling of scattering of CO2 on a liquid-gas interface.
Duration: 12 (Financial support from Labex MMCD )
Starting date: As soon as possible
Location: Paris (France)
Contacts: Prof. Majdi Hochlaf (Université Paris-Est Marne-La-Vallée, France. Email: [log in to unmask]), Prof. Tony Lelièvre (ENPC, France. Email: [log in to unmask]).
Subject:
Ab initio characterization of liquid-gas interface and molecular dynamics simulation of CO2 scattering of CO2 gas by this interface.

The modeling at the microscopic level of the energy transfer or gas trapping across a liquid-gas interface is of critical importance to fully understand the process of heterogeneous catalysis. Such studies are experimentally challenging and the last decade has seen the emergence of new experimental approaches for these purposes. In this project, we will use experimental results obtained for CO2 gas scattering on imidazole-zinc complexes adsorbed on gold surface, which represents the liquid surface.
The project consists in three steps. First, we will characterize, using ab initio methodologies, the imidazole-zinc (ImZn) complex isolated and clustered. Second, we will study the properties of these complexes chemisorbed on a gold surface. Finally, we will examine the scattering of CO2 on this surface using molecular dynamics simulations. This last step will require to develop appropriate numerical techniques to observe the phenomena of interest, which are rare events.
This work is part of the European project CapZeo (PF7 Marie Curie IRSES for the period 10/2012 – 09/2016) and the Labex MMCD - Modélisation & Expérimentation pour la Construction Durable (http://www.univ-paris-est.fr/fr/labex-mmcd-modelisation-experimentation-pour-la-construction-durable/).
The post-doctoal student will perform the ab initio computations with the help of the CapZeo partners. He/She will develop a new molecular dynamics (MD) program to simulate the CO2 scattering on the liquid-gas interface, working both with theoretical chemists and applied mathematicians. Experience with the use of quantum chemistry packages and methodologies is requested and expertise in developing codes is recommended.
Applications are welcomed till the end of November 2012. The interested candidates should contact rapidly either Prof. M. Hochlaf or Prof. T. Lelièvre with a full CV and 3 reference letters. 


Sincerly yours,

Prof. Majdi Hochlaf.
MSME
Université Paris-Est Marne-La-Vallée

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