Post-Doctoral position in chemical physics or physical chemistry
Molecular Modelling of hyperpolarizability of interfaces to interpret SHG experiments for liquid/liquid interfaces
Intightcollaboration,ICSMinMarcouleandUMRPASTEURatENSParisopenapostdoctoralpositioninmodelling.TheprojectconsistsinmodellingSecondHarmonicGeneration(SHG)experimentsforliquid/liquidinterfacesfromamolecularapproach.Knowledgeoftheinterfacebetweentwoliquidsisfundamentalforthedevelopmentofnumerousprocesses,suchassolventextractionwhichisthemostimportantmethodforseparatingandrecyclingmetals.However,veryfewdataandexperimentalmethodsareavailable.Thesecondharmonicgenerationmethod(SHG)isinthiscontextamethodof choice because it is interface specific,with volume terms cancelling each other out on average,but there is noprocedureto interpret theresultsdirectlyatthemolecular level.Forthe first time,weproposetodothiswithintheframeworkofliquid-liquidinterfacesofseparativechemistryusingmolecularsimulation.Theideaistostartfromamulti-scaleapproachwerecentlyproposedinordertomoveawayfromtheconceptofindividualhyperpolarizability,whichisnotrelevantforflexiblemolecules.Practically,first,classicaldynamicscalculationsdescribingtheinterfacewillbeperformed.Then,wewillcalculatedirectlytheSHGsignalontheentiresimulationboxfromquantumcalculationsbychoosingarepresentativesetofsystemstates.Acomplementarymethodologybasedonafluctuationmethodwillalsobeintroduced.Ifsuccessful,thispost-doctoralworkshouldhaveaverysignificantimpactonthestudyofinterfacesbecausethiscouplingbetweenSHGandmolecularsimulationwillprovideanewprobeatthemolecular level forliquid/liquidinterface
Figure:SHGexperiment(topleft)andtheresultingmeasuredSHGsignalforawater/thiopheneinterfacesystem
(bottomleft).Moleculardynamicssimulationsofwater/oilinterfacesinsolventextraction(right)
Profile:TheoreticistwithaPhDinphysicalchemistryorchemicalphysics.Aknowledgeofclassicalorabinitiomolecularsimulationswillbeappreciated.Scientificteams:TheresearcherwillbelocatedeitherinICSMinMarcouleorinUMRPASTEURinENSParis,andhe/shewillinteractwiththentwoteamstogetherwithexperimentalists.
UMRPASTEUR
ICSM:theInstitutdeChimieSéparativedeMarcoule(JointResearchUnitCEA–CNRS–Univ.Montpellier–ENSCM)isaninternationalinstituteinvolvedintheresearchandthedevelopmentofnewandinnovativeseparationprocessesforenergy and sustainable development. The project is affiliated to the modelling group headed by J.-F. Dufrêche incollaborationtheexperimentalistsdevicesdevelopedbythegroupofO.Diat.PASTEUR: isa joint laboratory(UMR)fromENSParis/PSLResearchuniversity,CNRSandSorbonneUniversité.TheresearcherwillbeaffiliatedtotheTheoreticalChemistrygroup,whichisaninternationallyrecognisedgroupfocussingonchemicalreactivityincondensedandcomplexmedia.The SHG experiments and the molecular interfacial model is developed at ICSM. Quantum calculations ofhyperpolarizabilitieswillbeperformedatUMRPASTEUR.Details:ThepositionisfundedbyCEA(bottom-upSHGfuturproject)for(atleast)1year,startingin2019assoonasasuitablecandidate isselected.Theresearcherwillbelocatedeither in ICSMinMarcouleor inUMRPASTEURinENSParis,andhe/shewillinteractwiththentwoteamstogetherwiththeexperimentalists.Howtoapply:InterestedcandidatesshouldemailtheirCVanda(short)applicationletterto:
• Pr.Jean-FrançoisDufrêche,[email protected]• Pr.RodolpheVuilleumier,[email protected]
UMRPASTEUR
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