Accelerating water transport through a charged SWCNT: a molecular dynamics simulation

摘要: The properties of a nanotube, such as the hydrophobicity and charge surface, can significantly affect water transport behavior. However, our knowledge effects density, dipole orientation, frequency flipping, movement behavior on flow through carbon nanotubes (CNTs) is far from adequate. This study aimed at gaining insight into single-file molecules in charged nanotube. It was shown that chains inside nanotube exhibit bipolar properties. dipoles are parallel to z-axis, point toward (D-defect) away (L-defect) center for negatively positively one, respectively. Compared with pristine single-wall (SWCNT), nanotubes, including both charged, favor water-filling process due electrostatic interactions. According distribution only flips middle region because nature chains. Additionally, flipping entire chain inhibited, which allows enhanced flux. A single-walled (N-SWCNT) accelerated by tuning “hopping” “continuous” mode, thus decreasing energy barrier. hydrogen bonds between also strengthened favoring transport. Any distortion uniformity will lead additional barriers Our results provide comprehensive view molecular events underpinning SWCNT, may be assistance creating innovative designs nanochannels.