Shape effect of nanochannels on water mobility

Confinement can induce unusual behaviors of water. Inspired by the fabrication of carbon nanotubes with noncircular cross sections, we performed molecular dynamics simulations to investigate the mobilities of water confined in carbon nanochannels with circular, square, and equilateral triangular cross sections over a variety of dimensions. We find that water exhibits disparate mobilities across different types of channels below 0.796 nm². Notably, compared with the other two channels, water in equilateral triangular channels displays the greatest mobilities. Moreover, at 0.425 nm², different ordered structures are found in the three channels, and water inside the square channel exhibits an extremely low mobility. It is also found that above 0.796 nm², the mobilities along the tube axis of water converge to that of the bulk. These phenomena are understood by analyzing the structure, dynamics, and hydrogen bonding of water. Our work explores the mobilities of water across noncircular carbon nanochannels, which may expand the prospect of noncircular nanochannels in scientific studies and practical applications, such as desalination and drug delivery.