Effects of boundary conditions on the electrospray emission behavior using molecular dynamics

Neil Mehta, Deborah A. Levin

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The effects of ionic liquid nanostructure and long-range Coulomb interactions on the molecular dynamics electrospray simulations are discussed. Bulk structure analysis of EAN, EMIM-BF4, and EtAN is performed in the presence of an electric field and the existence of a bistatic layer is witnessed using molecular dynamics. Mechanisms that both cause and restrict the formation of these long carbon chain lamellar layers, detrimental to ion emissions, are studied using bulk simulations. Molecular dynamics is used to study the dependence of emission currents on the choice of long-range Coulomb model, Coulomb cut-off radius, and the domain periodicity for electrospray simulations of coarse-grained EMIM-BF4. It is observed that for electrospray simulations with a capillary immersed in the domain, the direct assessment of the Coulomb energy without any long-range Coulomb model and non-periodic domains provide the most accurate emission characteristics.

Original languageEnglish (US)
Title of host publicationAIAA SciTech Forum - 55th AIAA Aerospace Sciences Meeting
PublisherAmerican Institute of Aeronautics and Astronautics Inc.
ISBN (Electronic)9781624104473
DOIs
StatePublished - Jan 1 2017
Externally publishedYes
Event55th AIAA Aerospace Sciences Meeting - Grapevine, United States
Duration: Jan 9 2017Jan 13 2017

Publication series

NameAIAA SciTech Forum - 55th AIAA Aerospace Sciences Meeting

Other

Other55th AIAA Aerospace Sciences Meeting
CountryUnited States
CityGrapevine
Period1/9/171/13/17

Fingerprint

Molecular dynamics
Boundary conditions
Coulomb interactions
Ionic liquids
Nanostructures
Electric fields
Carbon
Ions

ASJC Scopus subject areas

  • Aerospace Engineering

Cite this

Mehta, N., & Levin, D. A. (2017). Effects of boundary conditions on the electrospray emission behavior using molecular dynamics. In AIAA SciTech Forum - 55th AIAA Aerospace Sciences Meeting [AIAA 2017-1341] (AIAA SciTech Forum - 55th AIAA Aerospace Sciences Meeting). American Institute of Aeronautics and Astronautics Inc.. https://doi.org/10.2514/6.2017-1341

Effects of boundary conditions on the electrospray emission behavior using molecular dynamics. / Mehta, Neil; Levin, Deborah A.

AIAA SciTech Forum - 55th AIAA Aerospace Sciences Meeting. American Institute of Aeronautics and Astronautics Inc., 2017. AIAA 2017-1341 (AIAA SciTech Forum - 55th AIAA Aerospace Sciences Meeting).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Mehta, N & Levin, DA 2017, Effects of boundary conditions on the electrospray emission behavior using molecular dynamics. in AIAA SciTech Forum - 55th AIAA Aerospace Sciences Meeting., AIAA 2017-1341, AIAA SciTech Forum - 55th AIAA Aerospace Sciences Meeting, American Institute of Aeronautics and Astronautics Inc., 55th AIAA Aerospace Sciences Meeting, Grapevine, United States, 1/9/17. https://doi.org/10.2514/6.2017-1341
Mehta N, Levin DA. Effects of boundary conditions on the electrospray emission behavior using molecular dynamics. In AIAA SciTech Forum - 55th AIAA Aerospace Sciences Meeting. American Institute of Aeronautics and Astronautics Inc. 2017. AIAA 2017-1341. (AIAA SciTech Forum - 55th AIAA Aerospace Sciences Meeting). https://doi.org/10.2514/6.2017-1341
Mehta, Neil ; Levin, Deborah A. / Effects of boundary conditions on the electrospray emission behavior using molecular dynamics. AIAA SciTech Forum - 55th AIAA Aerospace Sciences Meeting. American Institute of Aeronautics and Astronautics Inc., 2017. (AIAA SciTech Forum - 55th AIAA Aerospace Sciences Meeting).
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