Modeling of an ionic liquid electrospray using molecular dynamics with constraints

Arnaud Borner, Zheng Li, Deborah A. Levin

Research output: Contribution to journalArticle

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.

Original languageEnglish (US)
Article number124507
JournalJournal of Chemical Physics
Volume136
Issue number12
DOIs
StatePublished - Mar 28 2012
Externally publishedYes

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Modeling of an ionic liquid electrospray using molecular dynamics with constraints'. Together they form a unique fingerprint.

  • Cite this