|From||Florent LOUIS <firstname.lastname@example.org>|
|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 email@example.com Tel : 03 20 33 63 32 Valérie Fèvre-Nollet firstname.lastname@example.org Tel : 03 20 43 67 22 CNRM (Météo-France/CNRS) Virginie Marécal email@example.com 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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