Molecular Dynamics Simulations of Ionic Liquid Nanodroplets in Electric Fields

Master's Thesis
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Abstract

Ionic 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.

Attributes

Attribute NameValues
URN
  • etd-07112011-231623

Author Pavithra C Tiruppathi
Advisor Dr. Joan Brennecke
Contributor Dr. Joan Brennecke, Committee Member
Contributor Dr. Mark Stadtherr, Committee Member
Contributor Dr. Edward Maginn, Committee Member
Degree Level Master's Thesis
Degree Discipline Chemical Engineering
Degree Name MSChE
Defense Date
  • 2011-06-06

Submission Date 2011-07-11
Country
  • United States of America

Subject
  • electrospray thrusters

  • molecular dynamics

  • ionic liquids

Publisher
  • University of Notre Dame

Language
  • English

Record Visibility and Access Public
Content License
  • All rights reserved

Departments and Units

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