Water diffusion in rough carbon nanotubes
Bruno H. S. Mendonça, Patricia Ternes, Evy Salcedo, Alan B. de Oliveira, Marcia C. Barbosa
Abstract
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology, leading to enhancement or suppression of water diffusion. The simulation results reveal that more realistic nanotubes should be considered to understand the confined water diffusion behavior, at least for the narrowest nanotubes, when the interaction between water molecules and carbon atoms is relevant.
Topics & Concepts
Carbon nanotubeMaterials scienceDiffusionMolecular dynamicsMoleculeChemical physicsHydrogen bondNanotubeProperties of waterConfined waterHydrogenCarbon fibersChemical engineeringWater modelDeformation (meteorology)Self-diffusionNanotechnologyLiquid waterMechanical properties of carbon nanotubesThermodynamicsDynamics (music)Molecular diffusionNanopore and Nanochannel Transport StudiesCarbon Nanotubes in CompositesAdvanced Physical and Chemical Molecular Interactions