Thermally responsive fluid behaviors in hydrophobic nanopores

A fundamental understanding of the thermal effects on nanofluid behaviors is critical for developing and designing innovative thermally responsive nanodevices. Using molecular dynamics (MD) simulation and experiment, we investigate the temperature-dependent intrusion/adsorption of water molecules into hydrophobic nanopores (carbon nanotubes and nanoporous carbon) and the underlying mechanisms. The critical infiltration pressure is reduced for elevated temperature or increased pore size. The variation of wettability is related to the thermally responsive fluid characteristics, such as the surface tension and contact angle, which arise from the variations of multiple atomic variables including the confined water density, hydrogen bond, and dipole orientation. With thermal perturbation, most of these physical quantities are found to be more significantly influenced in the confined nanoenvironment than in the bulk. By utilizing the prominent thermal effect at the nanoscale, the feasibility and prospective efficiency of employing nanofluidics for energy storage, actuation, and thermal monitoring are discussed. © 2009 American Chemical Society.