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Modélisation des propriétés PVTX des fluides du système H2O-gaz prenant en compte l'association par liaisons hydrogènes et les interactions dipolaires

Abstract : Modelling fluid-rock interactions as well as mixing and unmixing phenomena in geological processes requires robust equations of state which must be applicable to systems containing water, gases over a broad range of temperatures and pressures. The accuracy of cubic equations of state (based on the Van der Waals theory) becomes poor when water is a major component of the fluid since neither association trough hydrogen bonding nor dipolar interactions are accounted for. The Helmholtz energy of a fluid may be written as the sum of different energetic contributions by factorization of partition function. The model developed for the pure H2O and H2S considers three contributions. The first represents the reference Van der Waals fluid which is modelled by the SRK cubic EOS. The second accounts for association through hydrogen bonding and is modelled by a term derived from Cubic Plus Association theory. The third corresponds to the dipolar interactions and is modelled by the Mean Spherical Approximation (MSA) theory. The resulting CPAMSA equation has six adjustable parameters, which three represent physical terms whose values are close to their experimental counterpart. This equation results in a better reproduction of the thermodynamic properties of pure H2O and H2S than obtained using the classical CPA or SRK equation along the vapour-liquid equilibrium. In addition, extrapolation to higher temperatures and pressure is satisfactory. Simple mixing rules between dipolar molecules are proposed to model the H2O-H2S binary system using a symmetrical approach. Calculated phase equilibria in the H2O-H2S, H2O-CO2, H2O-CH4 systems reproduced the experimental data within 7% of errors.
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http://docnum.univ-lorraine.fr/prive/SCD_T_2006_0153_PERFETTI.pdf
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https://hal.univ-lorraine.fr/tel-01746905
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Submitted on : Thursday, March 29, 2018 - 10:47:20 AM
Last modification on : Wednesday, November 4, 2020 - 1:56:02 PM

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  • HAL Id : tel-01746905, version 1

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Erwan Perfetti. Modélisation des propriétés PVTX des fluides du système H2O-gaz prenant en compte l'association par liaisons hydrogènes et les interactions dipolaires. Sciences de la Terre. Université Henri Poincaré - Nancy 1, 2006. Français. ⟨NNT : 2006NAN10153⟩. ⟨tel-01746905⟩

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