General information
Organisation
The French Alternative Energies and Atomic Energy Commission (CEA) is a key player in research, development and innovation in four main areas :
• defence and security,
• nuclear energy (fission and fusion),
• technological research for industry,
• fundamental research in the physical sciences and life sciences.
Drawing on its widely acknowledged expertise, and thanks to its 16000 technicians, engineers, researchers and staff, the CEA actively participates in collaborative projects with a large number of academic and industrial partners.
The CEA is established in ten centers spread throughout France
Reference
SL-DRF-24-0302
Direction
DRF
Thesis topic details
Category
Condensed Matter Physics, chemistry, nanosciences
Thesis topics
Ab initio simulation of catalysts for green chemistry
Contract
Thèse
Job description
Catalysis is today at the core of chemical industrial applications. For example, the conversion of nitrile to amide, which is relevant in pharmaceuticals, agrochemicals, synthetic chemistry and polymer chemistry, by hydration requires an efficient catalyst due to its slow kinetics. For environmental reasons, it is crucial to discover catalysts without transition metals, neither toxic nor corrosive, and cheap. One example of such catalyst is hydroxide choline.
During this thesis, the student will learn how to perform ab initio molecular dynamics simulations coupled with a method which can reconstruct the free-energy landscape of the hydration reaction for different aromatic nitriles in different in silico experimental conditions. He or she will also have to perform quantum chemistry calculations at a level that can describe all the required intra and intermolecular interactions. This theoretical approach has already been successfully used within our team to describe other chemical reactions in aqueous solution and will be applied to the innovative field of green chemistry.
University / doctoral school
Sciences Chimiques: Molécules, Matériaux, Instrumentation et Biosystèmes (2MIB)
Paris-Saclay
Thesis topic location
Site
Saclay
Requester
Position start date
01/10/2024
Person to be contacted by the applicant
POLLET Rodolphe rodolphe.pollet@cea.fr
CEA
DRF/IRAMIS/NIMBE/LSDRM
Laboratoire Structure et Dynamique par Résonance Magnétique
DRF/IRAMIS/NIMBE/LSDRM
Bât.137, Point Courrier #9
CEA - Centre de Saclay
91191 Gif sur Yvette, France
01 69 08 37 13
Tutor / Responsible thesis director
BERTHAULT Patrick patrick.berthault@cea.fr
CEA
DRF/IRAMIS/NIMBE/LSDRM
Laboratoire Structure et Dynamique par Résonance Magnétique
DRF/IRAMIS/NIMBE/LSDRM
Bât.137, Point Courrier #9
CEA - Centre de Saclay
91191 Gif sur Yvette, France
+33 1 69 08 42 45
En savoir plus
https://iramis.cea.fr/Pisp/rodolphe.pollet/
https://iramis.cea.fr/nimbe/lsdrm/