Multiscale modelling of transport in clays from the molecular to the sample scale - 10/12/14
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Abstract |
We report some recent applications of multiscale modelling to the transport of ions, water and CO2 in clays. On the one hand, simulations on different scales allow us to investigate the physicochemical 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 into the acidity of surface edge sites, ion exchange and the behaviour of clay interlayers in contact with a CO2 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.
Le texte complet de cet article est disponible en PDF.Keywords : Clay minerals, Multiscale simulation, Acidity, Ion exchange, Sorption, Electrokinetic effects
Plan
Vol 346 - N° 11-12
P. 298-306 - novembre 2014 Retour au numéroBienvenue sur EM-consulte, la référence des professionnels de santé.
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