Water mass flow rate in a finite SWCNT under electric charge: A molecular dynamic simulation

In this paper, behavior of water flow in single-walled carbon nanotube (SWCNT) under electric charge is investigated using molecular dynamics simulation. It is shown that electric charging of SWCNT causes water flow to exhibit surprising behavior. Among water flow parameters, flow rate or flux of water molecules is of special interest. The two governing phenomena affecting flow rate in a SWCNT are resistance along the nanotube and resistance to flow at its entrance. In present study, effect of electric charging of SWCNT's carbon molecules on these two phenomena is studied in detail in SWCNTs (5, 10) with 3 nm, 5 nm, and 7 nm lengths. Charge magnitudes between zero to 1.0 e/atom are implemented along different lengths of nanotube. Charges are applied either constantly or stepwise. Based on the analysis of numerical results obtained in this paper, it is concluded that electric charging can be used to manipulate these two phenomena and therefore control the rate of water flow in a SWCNT very effectively. (C) 2016 Elsevier B.V. All rights reserved.