UPMC Université, Paris-06 and CNRS, PECSA, UMR 7195, F-75005, Paris, France.
J Phys Condens Matter. 2010 Jul 21;22(28):284114. doi: 10.1088/0953-8984/22/28/284114. Epub 2010 Jun 21.
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.
我们报告了一个关于蒙脱石粘土表面水相溶液的分子模拟研究。与大多数先前的研究不同，我们的研究不集中在夹层纳米孔上，而是同时研究了粘土颗粒的两种外表面：沿着粘土层的基面和层间以及更大的颗粒间孔隙相连的侧表面。我们给出了结构、动力学和热力学性质和现象的结果，包括离子的水合配合物、氢键网络、相对于本体的水动力学的修饰以及水在层间和颗粒间孔隙的阳离子交换中的作用。
