Molecular Dynamics Simulations on Nanoscale Water Pump Driven by Asymmetric Mechanical Loads

S Qian and LF Qiu and YL Zhu and YF Ni and Q Tong, ACS APPLIED NANO MATERIALS, 6, 19414-19422 (2023).

DOI: 10.1021/acsanm.3c03832

Water transport through nanochannels has significant potential applications. In spite of the various water-pump systems reported over the past two decades, challenges remain in terms of efficiency and operability. In this study, we propose a continuous water pump with a high capacity and efficiency. The pump is driven by axial mechanical loads. Based on molecular dynamics simulations, we demonstrate that asymmetric displacements applied on the ends of the carbon nanotubes induce buckling, which transports water molecules through the nanochannel with high performance. We reveal the mechanism of transport under different loading modes by analyzing the surface morphology of the nanotube and the distributions of the axial forces during the process. Furthermore, by investigating the influences of the loading parameters, we show that the net transport rates can be tuned flexibly. The proposed water pump may inspire applications in the fabrication of next- generation nanodevices.

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