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Modélisation à l'échelle moléculaire des aérosols carbonés dans la troposphère

Abstract : In this PhD work, molecular simulation methods have been used in order to model, at the molecular scale, the interaction between carbonaceous aerosols andvarious atmospheric species. The aim wasto characterize the physico-chemical properties of these aerosols, which play a major role in climate forcing, in particular through their ability to act as cloud condensation nuclei.First, molecular dynamics techniques have been applied to determine the structure of carboxylic acid aggregates on which water molecules are adsorbed. The results of our simulations show an influence of the temperature, of the humidity and of the type of carboxylic acid considered on the global behavior of the aggregates. By contrast,a mixture of different types of acid molecules has no influence on this behavior. Secondly, quantum molecular simulation techniques have been applied to study the chlorination of soot surfaces, modeled by large PAHs, and their behavior with respect to water molecules adsorption. The results show a strong propensity of Cl, Cl2and HCl species to form chlorinated PAHsthanks to the presence of structural defects.These chlorinated structures show as trong hydrophilicity, which may explain the strong hygroscopic nature of soots emitted by industrial fires.
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Submitted on : Monday, August 27, 2018 - 3:00:07 PM
Last modification on : Friday, October 23, 2020 - 5:04:45 PM
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  • HAL Id : tel-01862615, version 1



Bastien Radola. Modélisation à l'échelle moléculaire des aérosols carbonés dans la troposphère. Astrophysique [astro-ph]. Université Bourgogne Franche-Comté, 2017. Français. ⟨NNT : 2017UBFCD080⟩. ⟨tel-01862615⟩



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