Modeling of an ionic liquid electrospray using molecular dynamics with constraints

Molecular dynamics simulations have been performed to investigate the behavior of the EMIM-BF4 ionic liquid for conditions similar to those of electrospray thrusters. To study the physics of ion extrusion a large system composed of approximately 2160 ion pairs was placed inside a platinum capillary and equilibrated. Diffusion coefficients and electrical conductivity were calculated and compared with literature values, showing good agreement and validating the use of a constrained dynamics model with a coarse-grained potential. An electric field was applied to the system in the longitudinal direction and the fraction of solvated and non-solvated emitted ions was analyzed. The threshold electric field for particle emission was found to be 1.2 V/nm, consistent with other reported work. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3696006]