Modeling of an ionic liquid electrospray using molecular dynamics with constraints

Arnaud Borner, Zheng Li, Deborah A. Levin

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish (US)
Article number124507
JournalJournal of Chemical Physics
Issue number12
StatePublished - Mar 28 2012
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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