title: Modeling of an ionic liquid electrospray using molecular dynamics with constraints.
abstract: Molecular dynamics simulations have been performed to investigate the behavior of the EMIM-BF(4) 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.
authors.affiliation: Department of Aerospace Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA. apb170@psu.edu
authors.forename: Arnaud
authors.initials: A
authors.lastname: Borner
authors.forename: Zheng
authors.initials: Z
authors.lastname: Li
authors.forename: Deborah A
authors.initials: DA
authors.lastname: Levin
mesh_terms: D000465:Algorithms; D004058:Diffusion; D052578:Ionic Liquids / Q000737:chemistry*; D007477:Ions / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D013696:Temperature
chemical_list: D052578:Ionic Liquids; D007477:Ions