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Multiscale modelling of transport in clays from the molecular to the sample scale

Abstract : We report some recent applications of multiscale modelling to the transport of ions, water and CO 2 in clays. On the one hand, simulations on different scales allow to investigate the physico-chemical processes underlying the geochemical and transport behaviour of these fluids in the interparticle pores and at the surface of clay minerals. We discuss more specifically the insights gained from molecular simulations on the acidity of surface edge sites, ion exchange and the behaviour of clay interlayers in contact with a CO 2 reservoir. On the other hand, upscaling the descriptions from the molecular level to the macroscopic scale without forgetting the fundamental role of interfaces on the mesoscopic scale provides a means to capture complex phenomena such as electrokinetic couplings. We illustrate the complementarity of molecular dynamics, lattice-based mesoscopic simulations and Pore Network Models to address this issue.
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Benjamin Rotenberg, Virginie Marry, Mathieu Salanne, Marie Jardat, Pierre Turq. Multiscale modelling of transport in clays from the molecular to the sample scale. Comptes Rendus Géoscience, Elsevier Masson, 2014, 346 (11-12), pp.298--306. ⟨10.1016/j.crte.2014.07.002⟩. ⟨hal-01491237⟩

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