M/F Post-doc position in quantum modeling of reactivity and selectivity in small molecules sonochemical activation

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M/F Post-doc position in quantum modeling of reactivity and selectivity in small molecules sonochemical activation

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Job description

Offer DescriptionAt CNRS, within IC2MP, the recruited post-doc will conduct a theoretical study of the chemical phenomena involved in the sonochemical activation of small molecules in aqueous medium, with and without catalyst (reaction studied experimentally in the sonochemistry group).– Compute (DFT and post-Hartree Fock level) an ensemble of elementary reactions involved in the sonolysis of small molecules (CH4, CO2, NH3; discrete models with implicit solvation and microsolvation)
– Exploit the set of associated thermochemical data to build a prediction model for the composition of cavitation bubble in function of temperature and pressure (under the approximation of an equilibrium state)
– Exploit the kinetic and thermochemical data to build a microkinetics model, whose prediction will be critically compared to experimental data
– revisit this study in the presence of a solid catalyst (periodic DFT approach)
– contribute to the animation of the applied quantum chemistry group of IC2MP and of the consortium associated to the ConCASM ERC program
– present the results in conferences and via scientific articlesThe Institut de Chimie des Milieux et Matériaux de Poitiers (IC2MP UMR 7285) is a multidisciplinary joint research unit (UMR) of the University of Poitiers and the CNRS (INC and INSU) in the fields of chemistry and geosciences. Created in 2012, it is the result of the merging of four UMRs (LACCO, LCME, SRSN and HYDRASA) that have been based in Poitiers for over 40 years. It employs around 260 people (around a hundred researchers and teacher-researchers and around 50 permanent technical staff, and around 110 non-permanent staff, including 90 PhD students). Since its creation, the IC2MP has developed a scientific policy based on sustainable chemistry, with a particular focus on (1) the synthesis of molecules and materials using atom- and energy-efficient processes and (2) their interactions with natural environments (reactivity, transfer, bioaccumulation, persistence, etc.). ). The postdoctoral researcher recruited will be a member of the ‘Catalysis in non-conventional environments’ (MEDIACAT) team, and will work in the applied quantum chemistry group in conjunction with the sonochemistry and sonocatalysis group.Where to apply WebsiteRequirementsResearch Field Chemistry Education Level PhD or equivalentResearch Field Chemistry Education Level PhD or equivalentLanguages FRENCH Level BasicResearch Field Chemistry » Physical chemistry Years of Research Experience NoneResearch Field Chemistry » Computational chemistry Years of Research Experience NoneAdditional InformationEligibility criteria– conducting reaction paths calculations by DFT and/or post-Hartree Fock calculations (molecular and/or periodic)
– using a scientific cluster
– project managing in interaction with experimentalists
– skills in programming would be an asset
– note: the recruited fellow could benefit from trainings within the frame of the GDR TheMoSiA (training in modelling and programming)Website for additional job detailsWork Location(s)Number of offers available 1 Company/Institute Institut de Chimie des Milieux et Matériaux de Poitiers Country France City POITIERS GeofieldContact CityPOITIERS WebsiteSTATUS: EXPIREDShare this page

Expected salary

Location

Poitiers, Vienne

Job date

Thu, 26 Dec 2024 06:37:56 GMT

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