Water flow through carbon nanotube junctions as molecular convergent nozzles

摘要

Molecular dynamics (MD) simulations are conducted for water flow through carbon nanotube (CNT) junctions as molecular nozzles. The fluidized piston model (FPM) is employed to drive the inlet flow at streaming velocities of 25 and 50 m s~(-1). Water flow through the CNT junctions is found to undergo an increase in streaming velocity, a decrease in pressure, and an increase in temperature. Although the difference of the upstream velocities does not generally lead to an appreciable density difference in the downstream CNT, the higher streaming velocity causes the upstream density to increase. The streaming velocity remains almost constant in the upstream CNT, but increases dramatically in the junction region. The ratio of downstream to upstream streaming velocities increases with the ratio of upstream to downstream cross section. A higher inlet velocity results in larger acceleration, which is generally more noticeable at larger cross-sectional ratios, and less prominent injunctions with smaller cross-sectional ratios. The cross-sectional ratio calculated from the internal radii of the CNTs based on the oxygen atomic density profile of water is closer to the ratio of downstream to upstream streaming velocities than the cross-sectional ratio calculated from the radii given by the carbon atomic centres.