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Contribution à l'étude de propriétés interfaciales d'alcanes confinés par simulation moléculaire de type Monte Carlo.

Abstract : This work concerns the modelling of interfacial properties of linear alkanes confined in slit pores, such as adsorbed quantities or interfacial tension by the Monte Carlo molecular simulation. The simulations were performed at various thermodynamic conditions ranging from very low pressures and temperatures to higher values typical of reservoirs. We have studied the influence of three classical interaction potentials, the effect of confinement and thermodynamic conditions on confined methane, the isosteric heat of adsorption and the phenomenon of capillary condensation. Adsorption isotherms obtained with Monte Carlo simulation were successfully compared with experimental results. This study has also underlined the impact of the porous media characterization on the estimation of adsorption. The behavior of alkanes with longer chains was also determined.
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Contributor : Auriane Knorst-Fouran <>
Submitted on : Friday, May 27, 2011 - 12:24:24 PM
Last modification on : Friday, January 15, 2021 - 9:22:53 AM
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Auriane Knorst-Fouran. Contribution à l'étude de propriétés interfaciales d'alcanes confinés par simulation moléculaire de type Monte Carlo.. Physique [physics]. Université de Pau et des Pays de l'Adour, 2010. Français. ⟨tel-00596401⟩

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