Littérature scientifique sur le sujet « Chlore – Réactivité (chimie) – Simulation par ordinateur »
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Thèses sur le sujet "Chlore – Réactivité (chimie) – Simulation par ordinateur":
Srour, Zainab. « Unravelling the chlorine chemistry using simulations from the molecular scale to the global scale ». Electronic Thesis or Diss., Université de Lille (2022-....), 2023. http://www.theses.fr/2023ULILR038.
The discovery of the ozone hole over the Antarctic in the 1970s established the significance of gas-phase halogenated species in the atmosphere. These species play a crucial role in tropospheric and stratospheric chemistry, influencing ozone budget, atmospheric concentrations of key species (such as OH, NOx, and volatile organic compounds), and halogen interactions. Numerous studies have explored halogen chemistry using global models, however, most of the focus has been on bromine and iodine due to their higher reactivity compared to chlorine. This preference arises from the greater chemical stability of HCl compared to other halogen acids (HX, where X = Br, I).This thesis aims to unravel the chlorine chemistry in the troposphere starting from the molecular up to the global scales. This is done through the employment of different numerical tools: (i) quantum chemistry tools to predict the reactivity and thermokinetic parameters of the reaction between OH radicals and CH2ClOOH, which are challenging to obtain experimentally, (ii) the kinetic model “ASTEC” to determine the reactivity of gaseous chlorinated compounds on a short time scale; and (iii) the chemistry transport model “MOCAGE” to evaluate the impact of chlorine on the global atmospheric budget.The results show that the reaction between CH2ClOOH and OH radicals is of atmospheric interest with an overall rate constant 6.55 × 10-11 cm3 molecule-1 s-1 at 298 K computed at the M06-2X/6-311++G(3df,3p) level of theory. The kinetic modelling showed that the daytime reactivity of chlorinated compounds is more important than the night-time reactivity governed by photolysis and reactivity with OH radicals. Moreover, the global modelling by MOCAGE showed that the chlorine atmospheric budget is not only affected by chemical transformation, but also, it is altered by the physical processes including transport and deposition
Fortin, Camille. « Etudes par simulations numériques et moléculaires de la réactivité atmosphérique de l'iode ». Electronic Thesis or Diss., Université de Lille (2018-2021), 2019. http://www.theses.fr/2019LILUR053.
During a severe accident occurring to a pressurized nuclear water reactor, radiological consequences are related to the transport and deposition of radionuclides released into the environment. Following the Fukushima Daiichi accident, significant differences between measurements and simulations were observed for iodine deposition. It could notably be explained by the absence of any iodine chemistry in the IRSN dispersion codes. To address this, a mechanism of atmospheric iodine chemistry involving 257 reactions was developed from a critical review of the literature. In parallel, missing thermokinetic data were determined by molecular-scale simulations for the X + H2O2 (X = Br, I) and OH + CH2IOH reactions. 0D and 3D simulations were performed using ASTEC and Polair3D after an injection of either I2 or CH3I. The results showed a partial and rapid transformation of these iodinated gaseous compounds. The influence of several parameters (air quality, quantity and nature of iodine released) on iodine speciation was evaluated. For all simulations, iodine is quickly found in the form of iodine oxides and nitroxides or gaseous iodocarbon compounds. The latter may be the cause of iodinated aerosols formation and deposition
Fortin, Camille. « Etudes par simulations numériques et moléculaires de la réactivité atmosphérique de l'iode ». Thesis, Lille 1, 2019. http://www.theses.fr/2019LIL1R053.
During a severe accident occurring to a pressurized nuclear water reactor, radiological consequences are related to the transport and deposition of radionuclides released into the environment. Following the Fukushima Daiichi accident, significant differences between measurements and simulations were observed for iodine deposition. It could notably be explained by the absence of any iodine chemistry in the IRSN dispersion codes. To address this, a mechanism of atmospheric iodine chemistry involving 257 reactions was developed from a critical review of the literature. In parallel, missing thermokinetic data were determined by molecular-scale simulations for the X + H2O2 (X = Br, I) and OH + CH2IOH reactions. 0D and 3D simulations were performed using ASTEC and Polair3D after an injection of either I2 or CH3I. The results showed a partial and rapid transformation of these iodinated gaseous compounds. The influence of several parameters (air quality, quantity and nature of iodine released) on iodine speciation was evaluated. For all simulations, iodine is quickly found in the form of iodine oxides and nitroxides or gaseous iodocarbon compounds. The latter may be the cause of iodinated aerosols formation and deposition
Hugon, Robert. « Diagnostics d'un plasma pulse d'azote pour l'étude de sa réactivité : comparaison des résultats expérimentaux avec un modèle numérique ». Nancy 1, 1994. http://www.theses.fr/1994NAN10427.
Trincal, Julien. « Modélisation du comportement de l’iode dans l’atmosphère ». Thesis, Lille 1, 2015. http://www.theses.fr/2015LIL10121/document.
During a severe accident occuring to a nuclear facility, the radiological consequences are related to the transport and deposition of radionuclides released into the environment. Following the Fukushima accident, significant differences between measurements and simulations were observed for iodine. These could notably be explained by the absence of any iodine chemistry during the transport in the dispersion codes used. To investigate this hypothesis, a reactional mechanism of iodine in the atmosphere has been developed from a critical review of the literature data and 0D and 3D simulations has been performed using the ASTEC and Polair3D simulation tools.The results obtained showed a partial and fast transformation of the released gaseous iodine (I2 and CH3I). The influence of parameters on the iodine speciation such as the pollutant conditions (O3, NOx, COV), photolysis and the amount of iodine is discussed.Iodine turns quickly into oxide forms (IxOy, INOx) and iodocarbons. Significant improvements regarding the reactional mechanism (determination of fundamental data, coupling chemistry-aerosol) remain to be done before coming up with a firm conclusion on the radioactive iodine species present in the atmosphere
Livres sur le sujet "Chlore – Réactivité (chimie) – Simulation par ordinateur":
World Congress of Theoretically Oriented Chemists (7th 2005 Cape Town, South Africa). Modelling molecular structure and reactivity in biological systems. Cambridge : Royal Society of Chemistry, 2006.