Molecular dynamics (MD) simulation and the potential of mean force (PMF) analysis are used to investigate the structural properties of water molecules near the end of nanotube for the whole process from the initial water filling up to the configuration stabilization inside the carbon nanotubes (CNTs). Numerical simulations showed that when a small-sized nanotube is immersed into the water bath, the size constraint will induce a prevailing orientation for the water molecule to diffuse into the tube and this effect can persist approximately from the end of CNT. As the structure within the CNTs stabilizes, the ambient structural properties can indirectly reflect their corresponding properties inside the nanotube. Our results also showed that there exists a close correlation between the PMF analysis and the results of MD simulations, and the properties at nanometer scale are closely related to the size-constraint effect.
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