From Behavior of Water on Hydrophobic Graphene Surfaces to Ultra-Confinement of Water in Carbon Nanotubes

Nanomaterials

Guillaume Herlem¹  Fabien Picaud¹  Alia Mejri¹ 

[1] Laboratoire de Nanomédecine, Imagerie et Thérapeutiques, EA4662, UFR Sciences et Techniques, Centre Hospitalier Universitaire et Université de Bourgogne Franche Comté, 16 Route de Gray, 25030 Besançon, France;

关键词: quantum simulations;    carbon nanotube;    graphene;    functionalization;    confinement;   

DOI  :  10.3390/nano11020306

来源: DOAJ

【 摘 要 】

In recent years and with the achievement of nanotechnologies, the development of experiments based on carbon nanotubes has allowed to increase the ionic permeability and/or selectivity in nanodevices. However, this new technology opens the way to many questionable observations, to which theoretical work can answer using several approximations. One of them concerns the appearance of a negative charge on the carbon surface, when the latter is apparently neutral. Using first-principles density functional theory combined with molecular dynamics, we develop here several simulations on different systems in order to understand the reactivity of the carbon surface in low or ultra-high confinement. According to our calculations, there is high affinity of the carbon atom to the hydrogen ion in every situation, and to a lesser extent for the hydroxyl ion. The latter can only occur when the first hydrogen attack has been achieved. As a consequence, the functionalization of the carbon surface in the presence of an aqueous medium is activated by its protonation, then allowing the reactivity of the anion.

【 授权许可】

Unknown