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Two year Post-Doc position in Lyon: fast quantum ... (No replies)
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Context
The Theoretical Chemistry and Molecular Thermodynamics group of the Laboratoire de Chimie at the ENS de Lyon has a strong expertise in modelling heterogeneous catalysis. The project Fabio, funded by the LabEx iMUST, is carried out in strong collaboration with the team Modelling of Condensed Matter and Interfaces from Institut Lumière Matière at University Lyon 1.
Background
Molecular simulations provide unprecedented, detailed insight in the reactivity at solid/liquid
interfaces. These interfaces are of particular importance for biomass conversion, such as alcohol
oxidation, hydrogenolysis of polyols and lignin valorization. Simulating the full metal/liquid interface
via density functional theory (DFT) is computationally prohibitive. Very recently, we have derived a
force-field based strategy to include the solvation effects approximately. [JCTC 2021, 10, 6539]
However, two main challenges remain: (a) the many-body effects of water at the interface are
important, but neglected at the force field level and (b) adsorption configurations (including nano-
particle shape) might change in explicit aqueous environment compared to gas-phase.
Project
Here, we propose to develop density functional tight-binding (DFTB) for addressing these two issues: DFTB is, in principle, capable of capturing the many-body terms and is roughly three orders of magnitude faster than DFT, so that investigating the flexibility and reorganization at the metal/liquid interface becomes feasible. However, to date no accurate DFTB parametrization is available for the archetypical Pt/H/C/O systems, which would be needed for investigating the biomass conversion at the Pt interface. Filling this parameter-gap will be the main task of the post-Doc position. Applications in the context of polyol transformation in collaboration with local experimental partners are planned to demonstrate the usefulness of the developed parameters for real-life heterogeneous catalysis.
Applicant
We are looking for an independent team-player with broad interests. The successful applicant is
expected to have strong background in interactions between molecules and surfaces/nanoparticles
described at the quantum mechanical level of theory. Experiences with (a) parametrization of model
Hamiltonians, force fields or the like and (b) programming in Fortran and/or python will be a major
asset. A PhD degree in theoretical chemistry or computational physics is required. The 24 months
PostDoc will earn a net salary starting ~2000€/month for young graduates.
Workplace
The Theoretical Chemistry and Molecular Thermodynamics group benefits from the international
recognition in the field of theoretical modeling of heterogeneous catalysis for more than 30 years.
Students from all-over the world have been or are part of the team, where English is the main
language of scientific discussions. In addition, the team benefits from the international context of ENS Lyon, which welcomes hundreds of students each year. Lyon’s listing by UNESCO as a World
Heritage Site gives recognition to the long history heritage of the city. It is also recognized for its
gastronomy and last but not least, Lyon is a vivid city with thousands of students.
Contact: stephan.steinmann[at]ens-lyon.fr and thomas.niehaus[at]univ-lyon1.fr