Interfacial structure and reactivity of minerals in aqueous environments control many important geochemical processes including adsorption phenomena.  Basal surfaces and interlayers of layered minerals offer a structurally constrained interfacial environment to better evaluate these processes.  We have used classical and quantum methods to examine the behavior of muscovite, smectite, and the dynamics of surface and interlayer species.  Molecular simulations of the muscovite basal interface, compared to the interlayer of low-charge clay minerals, indicate the significance of electrostatics in adsorption behavior.  Bulk structures, swelling behavior, diffusion, and adsorption processes are evaluated and compared to experimental and spectroscopic findings.  In particular, inelastic neutron scattering of cation-exchanged montmorillonite and beidellite clay minerals provides a probe of vibrational behavior of water as affected by interlayer species.  Trends in librational modes for interlayer water as a function of clay structure and cation hydration energy are readily explained using structural and vibrational analysis from molecular simulation.

Molecular models of water and cation interactions at layered mineral interfaces

243rd National Meeting (2012)

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