Dynamic injection behaviour of carbon monoxide nano-jets: analysis based on molecular dynamics simulation

Molecular dynamics simulation was used to characterise the dynamical injection behaviour of CO through a gold nano-injector with a Gr coating. We also varied the nozzle outlet size, system temperature, and extrusion velocity to elucidate their influence on the flow patterns, injection pressure, and flow rate of the CO nano-jets. Simulation results revealed the following important findings. (1) At 100?K, the liquefaction of a CO jet led to a wider spray angle (ø_s?=?84～96°) and allowed molecules to attach to the Gr layer, resulting in agglomeration at the orifice. (2) At 500?K and 55.824?m/s, the nebulisation of the CO nano-jet was induced, which produced a narrower spray angle (ø_s?=?47°). (3) The flow rate of CO molecules was essentially linear under the following conditions: low extrusion velocity (≤13.956?m/s), large orifice (d?=?1.5?nm), and high system temperature (≥300?K). (4) Due to the compressibility of CO molecules, the pressure inside the chamber under a high extrusion speed (≥27.912?m/s) presented a sharp increase in the middle and final extrusion stages. A delay in the pressure increase enabled the liquefaction of the extruded CO molecules, resulting in an unstable flow rate.