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May 2020
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[Met-jobs] Ph-D thesis in France "Modelling studeies of the chlorine atmospheric chemistry"

From Florent LOUIS <florent.louis@univ-lille.fr>
To met-jobs@lists.reading.ac.uk
Date Mon, 11 May 2020 12:32:25 +0200 (CEST)

We are seeking a successfull candidate for a Ph-D thesis starting in October 
2020 in France (18 months in Lille, 18 months in Toulouse). This thesis offer 
is aimed at a Master2 student / engineering school in the field of physical 
chemistry. Experience in the use of simulation techniques and / or molecular 
simulations.

Deadline for application : May 22nd 2020
Documents to send to all advisors: CV, letter of motivation, emails and phone 
numbers for reference people. Grades for Master 2 (rank if possible for 
courses).

Modelling studies of the chlorine atmospheric chemistry

Abstract:
The importance of gas-phase halogenated compounds (chlorine, bromine, and 
iodine) in the atmosphere has been established since the 1970s with the 
discovery of ozone hole over the Antarctic. These gases generate radicals with 
a broad range of applications for tropospheric and stratospheric chemistry: 
ozone budget, atmospheric concentrations (OH, NOx, volatile organic compounds), 
aerosol formation in the marine boundary layer, halogen interactions, climate 
change.

Numerous studies have been already performed with halogen chemistry using 
global models. Most of them have focused on bromine and iodine, which are more 
active than chlorine because of the higher chemical stability of HCl by 
comparison to other HX acids (X = Br, I). In the chemistry-transport models, 
there are limited numbers of reactions especially dealing with the organic 
halogenated compounds. To date, the atmospheric gas phase reactivity and 
gas–aerosol interactions data sets remain incomplete and poorly understood. 
Quantum chemistry tools will be employed to gain a more profound insight into 
the observed reactivity trends and predict thermokinetic parameters for the 
experimental data that are difficult or impossible to obtain. A recent work 
performed by our group has demonstrated that the addition of the iodinated 
organic scheme to the atmospheric model strongly influences its chemical 
speciation (Fortin et al, Atm. Env., 2019, 214, 116838). 

The objectives of the thesis are the following: (i) update the chlorine 
reaction mechanism using an exhaustive literature review, (ii) integrate the 
new reaction mechanism in the atmospheric models, (iii) perform kinetic 
analysis with a 0D model to establish the major reaction pathways and to 
identify the lack of data, (iv) complete the status of knowledge by molecular 
modelling (v) evaluate with the chemistry-transport model MOCAGE the impact of 
the updated mechanism on stratospheric and tropospheric air composition at the 
global scale, in particular on the ozone layer..

The new obtained data will help and orient the risk management community and 
government health and policy makers to better protect and serve the public 
interest.

Keywords : Chlorine, atmosphere, molecular simulations, 0D/3D modelling

Advisors :
PC2A
        Florent Louis                florent.louis@univ-lille.fr                
Tel : 03 20 33 63 32
        Valérie Fèvre-Nollet        valerie.fevre-nollet@univ-lille.fr        
Tel : 03 20 43 67 22
CNRM (Météo-France/CNRS)
Virginie Marécal                virginie.marecal@meteo.fr        Tel : 05 61 07 
93 61


Description of our research facilities
The PC2A is a multidisciplinary research unit, interested in the study of 
atmospheric and combustion environments. It has a large experience in gas phase 
and multiphase reactivity and deploys an expertise in environmental halogen 
chemistry using both experimental and theoretical approaches. The PC2A 
coordinates the ANR-Labex CaPPA.

http://pc2a.univ-lille.fr/en

The CNRM is a multidisciplinary research unit, interested in the study of 
meteorology and climate, including atmospheric composition. It has a large 
experience in atmospheric modelling and support research studies linked to 
operational applications for Meteo-France. In particular, the research and 
development of MOCAGE tropospheric and stratospheric chemistry model at CNRM 
contribute to Meteo-France operational forecasts for air quality and the ozone 
layer.

https://www.umr-cnrm.fr/spip.php?rubrique1&lang=en 






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