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Thermo-osmosis refers to fluid migration due to temperature gradient. Themechanistic understanding of thermo-osmosis in charged nano-porous media isstill incomplete, while it is important for several environmental and energyapplications, such as low-grade waste heat recovery, wastewater recovery, fuelcells, and nuclear waste storage. This paper presents results from a series ofmolecular dynamics simulations of thermo-osmosis in charged silica nanochannelsthat advance the understanding of the phenomenon. Simulations with pure waterand water with dissolved NaCl are considered. First, the effect of surfacecharge on the sign and magnitude of the thermo-osmotic coefficient isquantified. This effect was found to be mainly linked to the structuralmodifications of aqueous electrical double layer (EDL) caused by thenanoconfinement and surface charges. In addition, the results illustrate thatthe surface charges reduce the self-diffusivity and thermo-osmosis ofinterfacial liquid. The thermo-osmosis was found to change direction when thesurface charge density exceeds $-0.03 C/m^2$. It was found that thethermo-osmotic flow and self-diffusivity increases with the concentration ofNaCl. The fluxes of solvent and solute are decoupled by considering theLudwig-Soret effect of NaCl ions to identify the main mechanisms controllingthe behavior. In addition to the advance in microscopic quantification andmechanistic understanding of thermo-osmosis, the work provides approaches toinvestigate a broader category of coupled heat and mass transfer problems innanoscale space.

Thermo-osmosis in charged nanochannels: effects of surface charge and ionic strength