Water-filled silica nanopores play a number of significant roles in geochemistry, notably as alteration layers on silicate minerals that can strongly influence their weathering rates in natural environments. These materials also have been extensively examined in fundamental studies of the distinct chemical properties of water under nano-confinement. However, relatively few studies have attempted to directly observe the distinct transport properties of water and solutes in such nanopores. Here, we present a series of non-equilibrium molecular dynamics (NEMD) simulations designed to examine the transport of water and ions (Na<sup>+</sup>, Cl<sup>-</sup>) through uncharged and charged cylindrical silica nanopores as a function of the applied pressure gradient. We interpret our results in the context of theoretical models of the anomalous transport properties of nanoporous media and thermodynamic representations of the coupled fluxes of solvent, solute, and electric current.

Coupled fluxes of water and ions (NaCl) during flow through silica nanopores

ACS Spring Meeting 2021

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