Molecular simulation of aqueous solutions at clay surfaces

Benjamin Rotenberg (1) , Virginie Marry (1) , Natalie Malikova (2) , Pierre Turq (1)

1 PECSA - Physicochimie des Electrolytes, Colloïdes et Sciences Analytiques
2 LLB - UMR 12 - Laboratoire Léon Brillouin

We report a molecular simulation study of aqueous solutions at montmorillonite clay surfaces. Unlike most previous studies, ours does not focus on the interlayer nanopores, but looks at both kinds of external surfaces of clay particles: basal surfaces along the clay layers, and lateral surfaces through which interlayer and larger interparticle pores are linked. We present results on structural, dynamic and thermodynamic properties and phenomena, including hydration complexes of ions, H bonding networks, modification of the water dynamics with respect to the bulk, and the role of water in the cation exchange between interlayer and interparticle pores.

Domaines: Chimie théorique et/ou physique

Benjamin Rotenberg, Virginie Marry, Natalie Malikova, Pierre Turq. Molecular simulation of aqueous solutions at clay surfaces. Journal of Physics: Condensed Matter, 2010, 22 (28), pp.284114. ⟨10.1088/0953-8984/22/28/284114⟩. ⟨hal-00531718⟩