Determination of Physical Properties of Ionic Liquids Using Molecular Simulations

Abstract

Molecular simulations were conducted to develop a better understanding of the structure-property relations for ionic liquids. A number of force fields were developed and applied to simulate several energetic ionic liquids as well as conventional ionic liquids. Mixture liquid properties were computed, simulations were conducted in the gas phase and melting points and crystal polymorph stability was simulated. Several new simulation techniques were developed to enable these calculations to be performed.

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Document Details

Document Type
Technical Report
Publication Date
Aug 20, 2010
Accession Number
ADA562868

Entities

People

  • Edward J. Maginn

Organizations

  • University of Notre Dame

Tags

DTIC Thesaurus Topics

  • Chemical Compounds
  • Chemical Engineering
  • Chemistry
  • Crystal Lattices
  • Diffusion Coefficient
  • Engineering
  • Fluids
  • Free Energy
  • Ionic Liquids
  • Liquids
  • Melting Point
  • Molecular Dynamics
  • Physical Chemistry
  • Physical Properties
  • Simulations
  • Thermodynamics
  • Transport Properties

Fields of Study

  • Chemistry

Readers

  • Computational Modeling and Simulation
  • Quantum Chemistry
  • Rocket Propulsion.