Water and ions in clays: Unraveling the interlayer/micropore exchange using molecular dynamics

Details Water and ions in clays: Unraveling the interlayer/micropore exchange using molecular dynamics Water and ions in clays: Unraveling the interlayer/micropore exchange using molecular dynamics

Nov 2007

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007gecoa..71.5089r&link_type=abstract

Geochimica et Cosmochimica Acta, Volume 71, Issue 21, p. 5089-5101.

Computer Science

6

Scientific paper

We present the first microscopic description of the exchange of water and ions between clay interlayers and microporosity. A force field based on ab-initio calculations is developed and used in classical molecular dynamics simulations. The latter allow to compute the potential of mean force for the interlayer/micropore exchange for water, Na+ and Cs+ cations and Cl- anions. For the simulated water content (water bilayer, with interlayer spacing 15.4 Å) and salt concentration in the micropore (0.52 mol dm-3) the exchange is found to be almost not activated for water and cations, whereas the entrance of an anion into the interlayer is strongly unfavorable (ΔF˜9kT). Calculations of the diffusion tensor in the interlayer and in the micropore complete the study of the exchange dynamics.

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