The structure of aqueous fluids at mineral interfaces play a key role in the transport of water and solute in the in the subsurface, and these transport properties are directly related to subsurface energy and environmental applications such as contaminant transport, energy extraction, and sequestration. Fluid transport properties such as water and solute self-diffusion are readily obtained from molecular dynamics (MD) simulation, allowing the effects of fluid chemistry, mineral surfaces, and pore size to be determined. Results will be presented for recent simulation studies of fluid self-diffusion in clay mineral interlayers, slit-pore models, and imogolite nanotubes.

Diffusion properties of aqueous fluids in mineral nanopores

ACS Fall 2021

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