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Molecular Dynamics Simulations of Ionic Liquid Nanodroplets in Electric Fields
thesis
posted on 2011-07-11, 00:00 authored by Pavithra C. TiruppathiIonic liquids are appropriate for the application of electrospray thruster propulsion due to their physical properties such as low volatility and high electrical conductivity. The behavior of ionic liquid droplets and resulting ion and cluster emission in the presence of an electric field impacts the efficiency and thrust of the electrospray thruster. The technique of molecular simulation allows for the study of ionic liquid nanodroplets in atomic detail which is a limitation in mass spectrometric experiments. This thesis discusses the investigation of nanodroplets of the ionic liquid 1-ethyl-3-methylimidaziolium bis(triuoromethylsulfonyl)imide ([Emim+][Tf2n-]) in the presence of an electric field using molecular dynamics simulations. The ratio of the single ions to large clusters emitted from the droplet are observed and compared with experiment. The critical field strength required for ion emission from the droplet agrees with experiment. The critical field strength is also computed as a function of droplet size. The thermal stabilities, structural and dynamical properties are analyzed for the ([Emim+][Tf2n-]) nanodroplets.
History
Date Modified
2017-06-05Research Director(s)
Dr. Joan BrenneckeCommittee Members
Dr. Joan Brennecke Dr. Mark Stadtherr Dr. Edward MaginnDegree
- Master of Science in Chemical Engineering
Degree Level
- Master's Thesis
Language
- English
Alternate Identifier
etd-07112011-231623Publisher
University of Notre DameProgram Name
- Chemical Engineering
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