Directional Explosion of Finite Volume Water Confined in a Single-End-Opened CNT

The directional explosion behavior of finite volume water confined within nanochannels holds considerable potential for applications in precision nanofabrication and bioengineering. However, precise control of nanoscale mass transfer remains challenging in nanofluidics. This study examined the dynamic evolution of water clusters confined within a single-end-opened carbon nanotube (CNT) under pulsed electric field (EF) excitation, with a particular focus on the structural reorganization of hydrogen bond (H-bond) networks and dipole orientation realignment. Molecular dynamics simulations reveal that under the influence of pulsed EF, the confined water molecules undergo cooperative restructuring to maximize hydrogen bond formation through four independent motions during deformation, such as waving, spinning, axial slipping, and radial migration. In this process, the dynamic fracture and recombination of the hydrogen bond network generate an instantaneous high pressure, and drive a unidirectional explosion along the CNT axis. A smaller CNT diameter or a reduced water volume under the same EF conditions leads to a stronger explosion. In contrast, in a wider CNT, the water cluster expands axially and forms a cylindrical shell whose thickness gradually decreases as the axial expansion slows. These insights offer precise control strategies for nanofluidic systems in nanofabrication or bioengineering applications, where finite volume water serves as a programmable nanoscale energy transfer medium.