title: Molecular simulation of aqueous solutions at clay surfaces.
abstract: 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.
authors.affiliation: UPMC Université, Paris-06 and CNRS, PECSA, UMR 7195, F-75005, Paris, France. benjamin.rotenberg@upmc.fr
authors.forename: B
authors.initials: B
authors.lastname: Rotenberg
authors.forename: V
authors.initials: V
authors.lastname: Marry
authors.forename: N
authors.initials: N
authors.lastname: Malikova
authors.forename: P
authors.initials: P
authors.lastname: Turq
mesh_terms: D000538:Aluminum Silicates / Q000737:chemistry*; D000077215:Clay; D003198:Computer Simulation; D004058:Diffusion; D008956:Models, Chemical; D044367:Phase Transition; D016062:Porosity; D012996:Solutions / Q000737:chemistry*; D013499:Surface Properties; D014867:Water / Q000737:chemistry*
chemical_list: D000538:Aluminum Silicates; D012996:Solutions; D014867:Water; D000077215:Clay