Structural characteristics of hydrated protons in the conductive channels: effects of confinement and fluorination studied by molecular dynamics simulation.

摘要: The relationship between the proton conductive channel and hydrated structure is of significant importance for understanding deformed hydrogen bonding network confined protons which matches nanochannel. In general, in nanochannel exchange membrane affected by several factors. To investigate independent effect each factor, it necessary to eliminate interference other this paper, a one-dimensional carbon nanotube decorated with fluorine was built effects nanoscale confinement fluorination on structural properties using classical molecular dynamics simulation. order characterize channel, interaction water has been studied according suitable bond criteria. criteria were proposed based radial distribution function, angle pair-potential energy distribution. It found that leads an ordered near surface, weakens formation bifurcated bonds direction. Besides, lowers free barrier hydronium along nanochannel, but slightly increases water. This disintegration sequential fluorinated CNTs small size. large diameter, lower degree produces spiral-like few central region. might promote unidirectional transfer without random movement. study provides cooperative dimension acidic channel.