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Thermodynamic study of SO2/O2 and SO2/N2 systems from experiments and Monte Carlo molecular simulations

Abstract : In CCS (Carbon dioxide Capture and Storage) operations, the captured CO2 stream from industrial installations is a contaminated CO2: it contains: SO2, NOx, H2S, N2, O2, Ar... This exhausted CO2 may have quite different thermo-physical properties with respect to pure CO2. This may have impacts on the different stages of the CCS chain: capture, transportation, compression, injection and storage [1]. For a global account of these impacts and for a precise specification of maximal amounts of contaminants that can be tolerated in CO2 flues, further investigations are strongly required. Accurate knowledge of the phase equilibrium (Vapor-Liquid equilibrium: VLE) of contaminant-contaminant is part of the required studies in order to assess this problem. In this communication, we have chosen to present VLE of two binary mixtures: SO2/O2 and SO2/N2. Results are obtained using Monte Carlo molecular simulations and an experimental device based on the “static-analytic” method [2]. For these binary systems, data were generated for temperatures between 323 and 413 K and pressures up to 20 MPa. Phase envelopes have been calculated at the same temperatures and for pressures from 5 to 90 MPa. Good agreement is obtained between simulated and experimental data. For mixtures containing SO2, experimental data are scarce and molecular simulations are an interesting tool to overcome limits of experimental devices.
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Submitted on : Thursday, September 23, 2010 - 4:59:14 PM
Last modification on : Monday, April 25, 2022 - 2:52:58 PM


  • HAL Id : hal-00520592, version 1


Elise El Ahmar, Benoît Creton, Alain Valtz, Véronique Lachet, Christophe Coquelet, et al.. Thermodynamic study of SO2/O2 and SO2/N2 systems from experiments and Monte Carlo molecular simulations. L'utilisation de la thermodynamique moléculaire en Génie des Procédés, Jan 2010, Rueil Malmaison, France. ⟨hal-00520592⟩



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