MOLECULAR DYNAMIC SIMULATION OF WATER FLOW IN CARBON NANOTUBE

H Esmaeilzadeh and JW Su and CF Su and SQ Ji and M Charmchi and HW Sun, PROCEEDINGS OF THE ASME 15TH INTERNATIONAL CONFERENCE ON NANOCHANNELS, MICROCHANNELS, AND MINICHANNELS, 2017, UNSP V001T11A00 (2017).

Naonofluidics is increasingly attracting more attention for their wide range of potential applications such as water desalination and purification, biosensing, osmotic energy conversion, drug delivery and DNA analysis. It is critical to understand the behavior of the water fluid in nanochannels in order to better design nanofluidic-based systems for these applications. Most applications use Carbon Nanotubes (CNT), boron nitride nanotubes, graphene and graphene oxide. CNTs are good pore models for studying the transport of gases and liquids through nanoporous materials to design ultrafiltration devices and energy efficient water filters. It should be mentioned that fluids confined in nanoscale tubes exhibit significantly different behaviors compare to fluids in the macroscale and microscale. As experimental study in nanoscales is still a challenging task facing scientific society, different numerical technologies such as Molecular Dynamics (MD) method are becoming powerful tools for understanding the fluid behaviors at molecular level in nanofluidics. In the present study, MD simulation method, which is based on Newton's second law, is employed to study the water flow through smooth CNT. The effect of CNT diameter on density and velocity profiles are investigated. Our results show that by increasing the diameter of CNT, the results are approaching to the continuum condition.

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