PhysicoChimie des Processus de Combustion et de l'Atmosphère

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Offres de Post-Docs

Laboratoire de Physicochimie des Processus de Combustion et de l'Atmosphère
PC2A - UMR CNRS 8522
Université des Sciences et Technologies de Lille
Cité scientifique, Bâtiment C11
59655 Villeneuve d'Ascq Cedex, France
fax : 03.20.43.69.77


Liste des offres

  • Theoretical Study of the Reactivity of Organic Iodine Compounds
    Présentation:

    The importance of iodine in the atmosphere is known for more than two decades. Among the frequently discussed effects of atmospheric iodine are: (i) the ozone depletion in the lower stratosphere due to the presence of IO and OIO species, (ii) the role of iodine compounds in new particle formation in marine environments, (iii) chemistry of halogens in troposphere through the interaction of iodine compounds with bromides and chlorides. Besides iodomethane (CH3I), several other organic compounds (CH2I2, CH2ClI, C2H5I, C3H7I) have been detected in marine boundary layer in the coastal water or in open ocean. They participate in the generation of aerosols in coastal zones.

     

      Alkyl iodides can undergo several decomposition pathways. For instance, CH3I is easily photolyzed producing iodine atoms that enter ozone cycle or can react with NO, HO2, ClO, BrO, or IO. CH3I can abstract either H or I under attack of OH radicals, or Cl atoms, provided the concentration of the reactant radicals is high enough to compete with the photolysis. The kinetics of the reactions involving atmospheric iodine has attracted attention of experimentalists and theoreticians because reliable molecular data serve as input for global geophysical simulation models.

     

      High-level ab initio and DFT studies offer a viable alternative to provide reliable thermodynamic and kinetic data for the gas-phase chemical reactions. Modelling is rather demanding task because for predicting the kinetic parameters one has to reach at least the chemical accuracy of the underlying thermodynamic data (better than ± 4 kJ mol-1). This implies to choose the computational chemistry tools that include all necessary and accurate corrections to molecular energies  (basis set saturation, valence and core-valence electron, correlation, relativistic effects, spin-adaptation, vibration contributions, and tunnelling corrections, ...).

     

      The candidate should have a solid doctoral training formation in the domain of molecular quantum chemistry applied to gas-phase with also the use of multireference methods. Use of quantum chemistry softwares like Gaussian09, Molcas, Molpro is highly desirable.

     

      This project will be performed in the framework of the Labex CaPPA (Chemical and Physical Properties of the Atmosphere).

     

    Laboratory

    PC2A - PhysicoChimie des Processus de Combustion et de l'Atmosphère

    UMR CNRS 8522, Université de Lille 1

    Bât. C11 – 59655 Villeneuve d’Ascq
    http://pc2a.univ-lille1.fr/

     

     

    Please send CV + motivation letter.

     

    Keywords: quantum chemistry, thermochemistry, chemical kinetics

    Laboratoire: lab. PC2A
    Contact: Florent Louis,
    Ph : +33 (0)3.20.33.63.32

  • Numerical study of the effect of additives to sooting premixed flames
    Présentation:

    Context and objectives

    The PC2A laboratory has recently begun experimental and modeling studies on the influence of some additives on the sooting tendency in premixed laminar hydrocarbon flame conditions. The main objective is to control the impact of hydrogen and oxygenated molecules on both gas and particulate phase chemistry in a wide range of operating conditions (equivalence ratio, pressure and proportion of the additive).

    On the experimental side, the laboratory has implemented various conventional (GC, GC/MS, IRTF) and diagnostic laser (LIF, LII, CRDS) techniques to cover a wide experimental data base constituted by:

    • Temperature profiles
    • Gaseous species mole fraction profiles including polycyclic aromatic hydrocarbons
    • Soot  volume fraction profiles
    • Distribution of the particle size

    Numerically, the laboratory has the expertise to take advantage of the points i) and ii) for the development and validation of detailed phase gas mechanisms in flame conditions. Modeling data of iii) and iv) points is a recent topic in the laboratory. A recent soot code based on the sectional method has been developed and its association with our kinetic mechanisms has been successfully carried out using Cantera code. Our group wishes to recruit a postdoctoral researcher to support the development of this new theme. The person hired will support modeling soot volume fraction and particle-size distributions. The candidate is expected to be able to make the necessary improvements to the soot code such as taking into account the reversibility of some processes between the two phases.

    Essential Requirements

    Applicants will hold a Ph.D. degree in Chemical or Mechanical Engineering.

    The position requires skills in:

    • Coding and software development skills (mainly C++/Python, other languages considered) in order to improve the existing sectional soot model implementation in Cantera;
    • Detailed soot modelling (sectional or moment methods, stochastic approaches)
    • Combustion chemistry and laminar 1D-flame simulations;

    Application: For application, send a detailed CV which includes the list of publications, a covering letter and contact details to:

    Abderrahman El bakali           +33.3.20.43.49.30

    Pascale Desgroux         +33.3.20.43.48.04

    Salary: This work is supported by CPER CLIMIBIO (http://climibio.univ-lille.fr/). Month salary depends on candidate experience.

    Laboratoire: PC2A
    Contact: Abderrahman El bakali           +33.3.20.43.49.30
    Pascale Desgroux         +33.3.20.43.48.04