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Water infiltration behaviours in carbon nanotubes under quasi-static and dynamic loading conditions

The mechanisms of pressure-driven water infiltration into single walled carbon nanotubes are explored using molecular dynamics simulations. Both quasi-static and dynamic loading conditions are investigated, and the influence of tube size is examined. Under quasi-static loading, the water molecules flow into the tube via surface diffusion at a low pressure and when the external pressure reaches a critical value, the infiltrated water flux can sharply increase to a steady state. Upon dynamic loading, the nominal infiltration length per unit external work is employed to measure the comprehensive effect of the loading rate. It is found that such factor is larger (i.e. infiltration is easier) at a lower loading rate and a larger tube size, which is closely related with the interactions between water molecules and nanotube wall atoms.