Etude théorique du diagramme de phases liquide-vapeur par les équations intégrales : application aux fluides modèles

Abstract : N this work we determined the liquid-vapour phase diagram from the integral equations method in the case of interaction potentials representing not only simple liquids, but also complex ones through the coarse-grain concept. We chose a new formulation of the integral equation of Sarkisov characterised by high thermodynamic self-consistency without adjustable parameter. The set of integral equations is solved numerically according to Labik et al. algorithm, while the derivatives of the correlation functions are computed in a formally exact way by a tangent linear method. Finally, the phase diagram is scanned resorting to a self-adapting method producing accurate determinations of both the spinodal and binodal lines as well as of the critical point. In a first stage, we built up and tested our approach in the cases of hard-spheres and Lennard-Jones fluids. Then, we studied structural and thermodynamic properties, as well as phase diagrams of two families of fluids: the first one interacting with hard-core Yukawa-type potentials and the second one with discrete potentials. In each case, our results were compared with simulation predictions available in the literature. We were also able to study the evolution of the phase diagram with the features of the potential, and we observed a liquid-liquid phase transition in a specific discrete potential fluid. Finally, we also studied some metallic systems whose effective potentials depend on the density.
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El Bahloul El Mendoub. Etude théorique du diagramme de phases liquide-vapeur par les équations intégrales : application aux fluides modèles. Autre. Université Paul Verlaine - Metz, 2008. Français. ⟨NNT : 2008METZ014S⟩. ⟨tel-01752578⟩

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