title: Strong Coupling between Nanofluidic Transport and Interfacial Chemistry: How Defect Reactivity Controls Liquid-Solid Friction through Hydrogen Bonding.
abstract: Defects are inevitably present in nanofluidic systems, yet the role they play in nanofluidic transport remains poorly understood. Here, we report ab initio molecular dynamics (AIMD) simulations of the friction of liquid water on defective graphene and boron nitride sheets. We show that water dissociates at certain defects and that these "reactive" defects lead to much larger friction than the "nonreactive" defects at which water molecules remain intact. Furthermore, we find that friction is extremely sensitive to the chemical structure of reactive defects and to the number of hydrogen bonds they can partake in with the liquid. Finally, we discuss how the insight obtained from AIMD can be used to quantify the influence of defects on friction in nanofluidic devices for water treatment and sustainable energy harvesting. Overall, we provide new insight into the role of interfacial chemistry on nanofluidic transport in real, defective systems.
authors.affiliation: Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon, 69622 Villeurbanne, France.
authors.forename: Laurent
authors.initials: L
authors.lastname: Joly
authors.affiliation: Thomas Young Centre, London Centre for Nanotechnology, and Department of Physics and Astronomy, University College London , London WC1H 0AJ, United Kingdom.
authors.forename: Gabriele
authors.initials: G
authors.lastname: Tocci
authors.affiliation: Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon, 69622 Villeurbanne, France.
authors.forename: Samy
authors.initials: S
authors.lastname: Merabia
authors.affiliation: Thomas Young Centre, London Centre for Nanotechnology, and Department of Physics and Astronomy, University College London , London WC1H 0AJ, United Kingdom.
authors.forename: Angelos
authors.initials: A
authors.lastname: Michaelides
mesh_terms: D001896:Boron Compounds / Q000737:chemistry*; D017276:Friction; D006108:Graphite / Q000737:chemistry*; D006860:Hydrogen Bonding; D056656:Lab-On-A-Chip Devices; D056004:Molecular Dynamics Simulation; D014867:Water / Q000737:chemistry*
chemical_list: D001896:Boron Compounds; D014867:Water; C017282:boron nitride; D006108:Graphite