Molecular dynamics electrospray simulations of coarse-grained ethylammonium nitrate (EAN) and 1-ethyl-3-methylimidazolium tetrafluoroborate (EMIM-BF₄)

In this work, the use of molecular dynamics as a predictive tool for modeling the atomistic behavior of electrospray propulsion is discussed. 1-ethyl-3-methylimidazolium tetrafluoroborate (EMIM-BF₄) and ethylammonium nitrate (EAN) were considered as two limits of ionic liquid (IL) propellants that tend to operate in an ion versus a droplet mode. The emission modes were found to depend on the electro-chemical properties of the IL propellant. The aprotic EMIM-BF₄-based electrospray emitted primarily monomers and trimers as the dominant species and only small quantities of droplets. In contrast, trimers were the dominant emitted species in the protic EAN emissions with a significantly large contribution from droplets towards the total emission current, suggesting that EMIM-BF₄-based colloid thrusters operate in ion mode and EAN-based devices operate in the droplet mode. Furthermore, the formation of the Taylor cone was found to depend on the mass flow rate and the external electric field strength. This paper provides a framework that can be extended for use to simulate any other ILs or their combinations.