Advanced Computational Techniques in Nanoscience

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In this book, the results of investigation of liquid dynamics in carbon nanotubes are presented. The analysis of liquid structures and the character of its flow plus the results of experiments show that the simulation of fluid flow for nanoscale systems should be based on the continuum hypothesis taking into account the quantised character of the liquid in the length scale of intermolecular distances. Consideration of the flow characteristics allows analogy of the behavior of the liquid in a nanotube with a flow of a viscoplastic Bingham fluid. A model of mass transfer of liquid in a nanotube is introduced. It is based on the possibility of forming an empty interlayer between the moving fluid particles and the particles of the wall of the nanotube.