Flow separation near the fluid–solid
surface has attracted
attention for decades. It is critical to understand the behavior of
separated flow adjacent to the solid walls to broaden its range of
potential applications. Therefore, we conducted molecular dynamics
investigations to consider water flow separation at the water–carbon
nanotube (CNT) interface for different diameters of CNTs between 13
and 50 Å and different pressures of 0.1–1.254 GPa. Density
heat maps indicated that water flow separation is observed for all
CNTs under high pressures, and an empty space of water molecules or
evacuation is formed behind the CNTs. It is shown that in CNTs with
small diameters, (10, 10) and (20, 20), the structure of the first
layer (FL) of water molecules or hydrated layer adjacent to the CNT
wall is completely preserved, indicating that evacuation occurs from
behind the CNTs. In (30, 30) and (40, 40) CNTs, flow separation occurred
from the FL of water molecules near the solid surface, and the layered
structure of water around CNTs is completely destroyed. Our findings
of fluid–solid and fluid–fluid interaction energies
suggested that the flow separation can be due to an attraction between
the FL of water molecules and CNT and a repulsion between the water
molecules in the hydrated layer and the outer layers. Moreover, analyzing
the relationship between the CNT size and flow separation revealed
that in the case of small CNTs, there are extra water molecules that
contribute to the structural stability of the hydrated layer by strengthening
the repulsive interaction in the liquid–liquid surface.