molecular modelling of hyperpolarizability of interfaces ... · post-doctoral position in chemical...

Post-Doctoral position in chemical physics or physical chemistry Molecular Modelling of hyperpolarizability of interfaces to interpret SHG experiments for liquid/liquid interfaces In tight collaboration, ICSM in Marcoule and UMR PASTEUR at ENS Paris open a postdoctoral position in modelling. The project consists in modelling Second Harmonic Generation (SHG) experiments for liquid/liquid interfaces from a molecular approach. Knowledge of the interface between two liquids is fundamental for the development of numerous processes, such as solvent extraction which is the most important method for separating and recycling metals. However, very few data and experimental methods are available. The second harmonic generation method (SHG) is in this context a method of choice because it is interface specific, with volume terms cancelling each other out on average, but there is no procedure to interpret the results directly at the molecular level. For the first time, we propose to do this within the framework of liquid-liquid interfaces of separative chemistry using molecular simulation. The idea is to start from a multi-scale approach we recently proposed in order to move away from the concept of individual hyperpolarizability, which is not relevant for flexible molecules. Practically, first, classical dynamics calculations describing the interface will be performed. Then, we will calculate directly the SHG signal on the entire simulation box from quantum calculations by choosing a representative set of system states. A complementary methodology based on a fluctuation method will also be introduced. If successful, this post-doctoral work should have a very significant impact on the study of interfaces because this coupling between SHG and molecular simulation will provide a new probe at the molecular level for liquid/liquid interface Figure: SHG experiment (top left) and the resulting measured SHG signal for a water/thiophene interface system (bottom left). Molecular dynamics simulations of water/oil interfaces in solvent extraction (right) Profile: Theoreticist with a PhD in physical chemistry or chemical physics. A knowledge of classical or ab initio molecular simulations will be appreciated. Scientific teams: The researcher will be located either in ICSM in Marcoule or in UMR PASTEUR in ENS Paris, and he/she will interact with then two teams together with experimentalists. UMR PASTEUR

Upload: others

Post on 17-Jul-2020

2 views

Category:

Documents

0 download

Report

Download

Embed Size (px):

TRANSCRIPT

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

Page 2: Molecular Modelling of hyperpolarizability of interfaces ... · Post-Doctoral position in chemical physics or physical chemistry Molecular Modelling of hyperpolarizability of interfaces

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

NETCARE: B2-4c Parameterizing Climate-DMS Feedbacks Modelling the marine source and exchange at interfaces Nadja Steiner, Institute of Ocean Sciences,

Modelling of long-term phase stability in Ni-based ...web.access.rwth-aachen.de/THERMOCALC/proceedings/proceedings… · Interfaces in a multicomponent system Interface concentrations

Modelling of interfaces separating compressible fluids and mixtures of materials

EDONA/HMI – Modelling of Advanced Automotive Interfaces

Convective heat and mass transfer modelling at air … · 1 Convective heat and mass transfer modelling at air-porous material interfaces: overview of existing methods and relevance

Interfaces - arXiv · Solid-electrolyte interfaces have been and continue to be a major target for modelling in physics, chemistry and biology. Charged interfaces are particularly

Hu Kang et al- Ultralarge Hyperpolarizability Twisted pi-Electron System Electro-Optic Chromophores: Synthesis, Solid-State and Solution-Phase Structural Characteristics, Electronic

New Basis set effects on the hyperpolarizability of CHCl3: Gaussian … · 2012. 2. 15. · Basis set effects on the hyperpolarizability of CHCl 3: Gaussian-type orbitals, numerical

E HMI – Modelling of Advanced Automotive Interfaces › software-engineering › documents › EDONA-HMI... · 2017-08-29 · Keywords: human-machine interfaces, automotive, domain-speciﬁc

MODELLING OF FRICTION AND DILATANCY … ANDAPPLIEDMECHANICS 3, 39, 2001 MODELLING OF FRICTION AND DILATANCY EFFECTS AT BRITTLE INTERFACES FOR MONOTONIC AND CYCLIC LOADING StanisławStupkiewicz