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Modélisation moléculaire d'interfaces liquide-vapeur à haute pression et prédiction de la tension interfaciale

Abstract : The knowledge of the phase equilibria of petroleum compounds is crucial for most applications in the oil industry. Many projects such as the acid gases (H2S, CO2) storage require full control of interfacial properties of systems involved. The surface tension is a fundamental property to control the safety of the CO2 geological storage. Interfacial properties depend on a certain number of factors such as temperature, pressure and composition of fluids, and are difficult to measure under geological temperature and pressure conditions. Moreover, very few data are available in the literature for systems with H2S or CO2 under pressure because of the toxicity and/or the corrosiveness of these gases. The molecular simulation is an efficient tool for the prediction of the interfacial properties under high temperature and pressure.We performed methodological checks concerning the impact of different parameters of simulation (size effects, truncation effects, long range corrections) on the surface tension calculation. We established procedures to make the surface tension independent of the setup. We focused on the surface tension calculation of liquid-vapour interfaces of alkanes and aromatics. We extended our study to the interfacial tension of binary mixtures (CH4-H2O, H2O-H2S and H2O-CO2). The dependence of the surface tension with the temperature has been reproduced for different hydrocarbons. We also showed the dependence of the interfacial tension of binary mixtures with pressure. The molecular description of the surfaces and the composition of each phase were determined.
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Submitted on : Thursday, August 23, 2012 - 6:12:27 PM
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Frédéric Biscay. Modélisation moléculaire d'interfaces liquide-vapeur à haute pression et prédiction de la tension interfaciale. Chimie organique. Université Blaise Pascal - Clermont-Ferrand II, 2009. Français. ⟨NNT : 2009CLF21967⟩. ⟨tel-00725080⟩

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