Molecular simulation of aqueous solutions at clay surfaces

J Phys Condens Matter. 2010 Jul 21;22(28):284114. doi: 10.1088/0953-8984/22/28/284114. Epub 2010 Jun 21.

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.

MeSH terms

  • Aluminum Silicates / chemistry*
  • Clay
  • Computer Simulation
  • Diffusion
  • Models, Chemical*
  • Phase Transition
  • Porosity
  • Solutions / chemistry*
  • Surface Properties*
  • Water / chemistry*

Substances

  • Aluminum Silicates
  • Solutions
  • Water
  • Clay