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Simulating the Fast Transport of Water Through Carbon Nanotubes

W.D. Nicholls, M.K. Borg, J.M. Reese
University of Strathclyde, UK

Keywords: carbon nanotubes, water, molecular dynamics

Abstract:

This paper presents our simulation results of pressure-driven water flow through a single (7,7) CNT 2.5nm in length as part of an investigation of the reasons for such high flow rates. A pressure gradient is created by controlling the pressures of two reservoirs located on opposite sides of the CNT. The upstream pressure is controlled using a proportional-integral-derivative (PID) feedback algorithm, while the downstream pressure is controlled using a pressure flux technique. We find that as water is transported through the CNT membrane it forms a tightly packed cylindrical shell with a density approximately three times that of the bulk. We also find that there are four preferred orientations of the water molecules and the movement of each molecule is independent of others situated within the CNT membrane. We also find mass flow rates are significantly higher than continuum predictions.
 
 
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