Скачать полную версию статьи (в PDF формате)

А. Г. Барилка, Р. М. Балабай
«Вплив кривини графенової площини на її змочуваність водою»
235–244 (2016)

PACS numbers: 61.48.De, 61.48.Gh, 66.20.-d, 68.08.Bc, 71.15.Dx, 71.15.Mb, 71.15.Nc

By means of the methods of electron density functional and ab initio pseudopotential construction, the spatial distributions of density of valence electrons and the total energy for migration of water along the flat surface of graphene or inside carbon nanotubes are obtained. As found, additional driving forces related to the curvature of the surface stimulate the mass transfer of water within the nanotubes. These forces manifest themselves in energy of diffusion reduced by two orders for longitudinal movement of molecules in nanotube or by one order for transverse movement of molecules as compared with the movement of molecules along the flat surface of graphene.