Self-Diffusion of Water and Simple Alcohols in Single-Walled Aluminosilicate Nanotubes

Understanding transport phenomena of fluids through nanotubes (NTs) is of great interest in order to enable potential application of NTs as separation devices, encapsulation media for molecule storage and delivery, and sensors. Single-walled metal oxide NTs are interesting materials because they present a well-defined solid-state structure, precisely tunable diameter and length, as well as a hydrophilic and functionalizable interior for tuning transport and adsorption selectivity. Here, we study the transport properties of hydrogen-bonding liquids (water, methanol, and ethanol) through a single-walled aluminosilicate NT to investigate the influence of liquid−surface and liquid−liquid interactions and the effects of competitive transport of different chemical species using molecular dynamics (MD) simulations. The self-diffusivities (D_s) for all the three species decrease with increasing loading and are comparable to bulk liquid diffusivities at low molecular loadings. We show that the hydrogen-bond network associated with water makes its diffusion behavior different from methanol and ethanol. Mixtures of water and methanol show segregation in the NT, with water located closer to the tube wall and the alcohol molecules localized near the center of the NT. D_s values of water in an analogous aluminogermanate NT are larger than those in the aluminosilicate NT due to a larger pore diameter.