Synthesis, Characterization and Simulation of Ionic Liquids

Abstract

The overall objective of this project was to carry out synthesis, characterization and theoretical predictions of the properties of energetic ionic liquids. The Gordon group focused on electronic structure calculations on ionic liquid clusters, including investigations of both anions and cations, and on the development of fragmentation methodologies that will enable ab initio molecular dynamics simulations at long enough time scales to be useful for the development of improved classical force fields. The Maginn group focused on three major activities: 1) the development of improved classical force fields for simulating the bulk properties of ionic liquids; 2) simulations of ionic liquids and their mixtures with molecular compounds; 3) development and application of new simulation methods that can account for chemical reactivity in the condensed phase. The Rogers group focused on synthesis and characterization of ionic liquids.

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Document Details

Document Type
Technical Report
Publication Date
Oct 16, 2018
Accession Number
AD1063612

Entities

People

  • Ed Maginn
  • Mark S. Gordon
  • Robin D. Rogers

Organizations

  • Iowa State University

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Chemical Compounds
  • Chemical Engineering
  • Chemical Synthesis
  • Chemistry
  • Computational Chemistry
  • Crystal Structure
  • Density Functional Theory
  • Electronic Structure Theory
  • First Principles Calculations
  • Ignition Lag
  • Liquid Rocket Oxidizers
  • Materials
  • Materials Science
  • Materials Testing
  • Molecular Dynamics
  • Monte Carlo Method
  • Physical Chemistry

Fields of Study

  • Chemistry

Readers

  • Computational Modeling and Simulation
  • Quantum Chemistry

Technology Areas

  • Microelectronics