Modeling of an ionic liquid electrospray using molecular dynamics with constraints

J Chem Phys. 2012 Mar 28;136(12):124507. doi: 10.1063/1.3696006.

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.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Algorithms
  • Diffusion
  • Ionic Liquids / chemistry*
  • Ions / chemistry*
  • Models, Chemical
  • Models, Molecular
  • Molecular Dynamics Simulation*
  • Temperature

Substances

  • Ionic Liquids
  • Ions