Electronic and optical properties of the H2O adsorbed the B-N-C nanotubes

Strong Coupling between Nanofluidic Transport and Interfacial Chemistry: How Defect Reactivity Controls Liquid–Solid Friction through Hydrogen Bonding

“…Interfacial hydrodynamics and friction are sensitive to the molecular detail of the interface, e.g., to the presence of defects on solid surfaces, typically created during growth or synthesis. − Defects can even be desirable for nanofluidic energy conversion because the efficiency of the conversion is directly related to the surface charge, ,, usually found in the form of charged defects. Defects can be reactive, − and although previous work has investigated how reactive defects modify the structure of the water–solid interface, − the consequences of this reactivity on nanofluidic transport remains an open question. Indeed, to date only the direct, mechanical effect of defects on liquid–solid friction has been explored using simulation approaches based on force field molecular dynamics. , At the same time, recent work shows that it is now possible to explore hydrodynamics of confined liquids with ab initio molecular dynamics (AIMD), i.e., molecular dynamics simulations where forces are obtained from electronic structure calculations. , In particular, we have recently shown that liquid–solid friction coefficients can be computed directly from ab initio simulations, from which specific electronic structure effects on friction were revealed …”